Sep 11

Janus 2H-MoSH monolayer — initial structure (pre-relaxation)

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Overview

99

Structure

Formula: MoHS
Space group: P3m1 (156)
Crystal system: Trigonal
Atoms per cell: 3

Structure

Formula: MoHS
Space group: P3m1 (156)
Crystal system: Trigonal
Atoms per cell: 3

Lattice a, b, c

3.180 Å, 3.180 Å, 20.000 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

175.15 Å³

Density

1.22 g/cm³

Attribution

Connections

1

Derived assets

Janus 2H-MoSH monolayer — initial structure (pre-relaxation) - relaxed
.cif
Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -18.5960 eV; energy change = -0.0703 eV; symmetry: P3m1 → P3m1

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Hand-built Janus 2H-MoSH monolayer initial structure. P3m1, a=3.18 A (MDPI Molecules 29, 3554 2024), 20 A vacuum; z-heights initialized from MoS2 prototype (S +1.561 A, H -0.80 A) for subsequent MLIP relaxation. Validated: 3 sites, ordered, Mo-S 2.410 A, Mo-H 2.003 A, frac coords in range.

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Size: 809 B
Type: .cif file
Downloads: 0

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Connections

1

Derived assets

Janus 2H-MoSH monolayer — initial structure (pre-relaxation) - relaxed
.cif
Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -18.5960 eV; energy change = -0.0703 eV; symmetry: P3m1 → P3m1

ActionsTools that work with this file