Thermodynamic and dynamic crystal stability assessment.
Determine whether a novel cathode composition is stable enough to synthesize — with convex hull positioning, phonon dispersion screening, and decomposition pathway analysis.
Convex hull analysis: where does the structure sit?
A material is thermodynamically stable if it sits on the convex hull of formation energy versus composition — meaning no mixture of competing phases has a lower free energy. Materials sitting above the hull will tend to decompose into the competing phases.
MaterSynq computes the convex hull distance (ΔE_hull) for each candidate structure relative to all known competing phases in the Materials Project database for that chemical system. This produces a quantitative stability score: 0 meV/atom means stable on the hull; positive values indicate the distance above the hull.
MaterSynq benchmarks indicate ±12 meV/atom hull distance accuracy using MLIP pre-screen + PBE+U final single-point on held-out oxide test structures.
Phonon screening: will it distort?
Thermodynamic stability is necessary but not sufficient. A structure can sit near the convex hull and still be dynamically unstable — meaning it sits at a saddle point on the energy landscape and will spontaneously distort under perturbation.
Phonon dispersion calculation reveals imaginary frequency modes (negative curvature of the energy surface). MaterSynq runs finite-displacement phonon calculations on all candidates that pass the convex hull distance threshold — eliminating the ~15–30% of "thermodynamically plausible" structures that would fail under synthesis temperatures.
Full Brillouin zone sampling
40+ q-points along high-symmetry paths ensure imaginary modes are not missed at zone boundaries.
Automatic flagging
Any imaginary mode at q≠Γ marks the structure as dynamically unstable and deprioritizes it in the ranking output.
Distortion pathway
For flagged structures, the dominant imaginary mode is reported — indicating the direction of spontaneous symmetry lowering.
What this output is and isn't: Crystal stability assessments from MaterSynq are first-principles thermodynamic and dynamic stability predictions at 0 K, benchmarked against the Materials Project hull. They predict whether a target crystal structure is an accessible phase under synthesis conditions — not how it will perform in an electrochemical cell. Stability prediction requires experimental synthesis confirmation. MaterSynq does not synthesize materials and does not conduct electrochemical testing.
Check your crystal candidates before synthesis.
Submit composition ranges or individual CIF/POSCAR structures and receive a complete stability assessment — convex hull, phonon screen, and decomposition pathways included.