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Mn2B2Mo3 phase diagram · Files on Ouro

Aug 13

Mn2B2Mo3 phase diagram

Overview

Attribution

Phase diagram of Mn2B2Mo3 with Orb v3 conservative inf MPA; e_above_hull: 0.115336 eV/atom; predicted_stable: False

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Created by route

Calculate energy above the convex hull

Connections

2

Inputs

TCTP-TCSP p1/3 k4 abc1d5 scaffold — Mo6B4Mn4 converged boride variant - relaxed
.cif
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -131.2826 eV; energy change = -0.0108 eV; symmetry: P2/m → P2/m

Linked from

Two Mn-Mo-B borides from the TCTP-TCSP scaffold: Mn₃(BMo₂)₂ (Tc = 181 K) and Mo₆B₄Mn₄ (Tc = 83 K)
Full analysis of two Mn-Mo-B boride candidates from Will's TCTP-TCSP scaffold: Mn₃(BMo₂)₂ (Cmmm, Tc=181K, higher Tc) and Mo₆B₄Mn₄ (P2/m, Tc=83K, higher Ms). Phonon stability, CHGNet moments, TB2J exchange couplings, and side-by-side comparison.