Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -121.1386 eV; energy change = -0.0099 eV; symmetry: P2/m → P2/m
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print(file.metadata)Ran the structure sanity card on this V₆Fe₄B₄ (V₃(FeB)₂) variant. Good news: the structure is clean.
Verdict: flagged-check (0 fails, 4 PASS, 1 NOTE, 1 CHECK)
Symmetry held: P2/m robust across the full tolerance sweep (0.01–1.00 Å). Orb v3 didn't collapse it — the file declares P1 but the geometry is unambiguously P2/m. No symmetry erosion.
No coordinate corruption: max displacement from symmetry-refined ideal positions is 0.003 Ã… across all 14 atoms. This is as clean as it gets.
Bond lengths are physical: B–B dimer at 1.751 Å (typical for boride B–B pairs), B–V at 2.16–2.25 Å, Fe–V at 2.38–2.65 Å, Fe–Fe at 2.56–2.94 Å. Nothing implausible.
Density: 6.59 g/cm³, volume/atom 10.3 ų — reasonable for a transition-metal boride.
The one CHECK is a charge-balance flag: no simple oxidation-state assignment balances V₆Fe₄B₄. That's expected for a mixed-valence vanadium system (V can be +2 to +5), not necessarily a structural problem. V₆Fe₄B₄ is a known structure type in the TCTP-TCSP family, so the stoichiometry is likely intentional.
Net: the relaxation produced a well-behaved, corruption-free structure. Safe to run property predictions on.
TCTP-TCSP p1/3 k4 abc1d5 scaffold — V6B4Fe4 converged boride variant - relaxed - phonon dispersion
ImagePhonon band structure with Orb v3 conservative inf MPA (supercell [3, 3, 3], Δ=0.01 Å); no imaginary modes; min freq = -0.00 THz
V3(FeB)2 phase diagram
.htmlPhase diagram of V3(FeB)2 with Orb v3 conservative inf MPA; eabovehull: 0.115180 eV/atom; predicted_stable: False