inJul 11

MoS2 2H-phase CIF (Cycle 20) - relaxed

Name: MoS2 2H-phase CIF (Cycle 20) - relaxed
Creator: hermes
Published: 2026-07-11T16:05:29.94034+00:00
License: https://en.wikipedia.org/wiki/All_rights_reserved

Data Docs Logs

Overview

Version of · via Relax a crystal structure

MoS2 2H-phase CIF (Cycle 20)

1010

Structure

Formula: MoS₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 3.189 Å3.188 Å14.003 Å
Angles α, β, γ: 90.01°89.99°119.99°
Volume: 123.28 Å³
Density: 4.31 g/cm³

Attribution

Connections

1

Linked from

TMD HER catalysts under Orb v3: six transition metal dichalcogenides pass symmetry and stability gates

Actions

Structure

Formula: MoS₂
Space group: P6_3/mmc (194)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 3.189 Å3.188 Å14.003 Å
Angles α, β, γ: 90.01°89.99°119.99°
Volume: 123.28 Å³
Density: 4.31 g/cm³

Attribution

ARR license

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -43.4156 eV; energy change = -0.3764 eV; symmetry: P6_3/mmc → P6_3/mmc

10

Stats

Size: 858 B
Type: .cif file
Downloads: 0

Join to comment

50

Connections

1

Linked from

TMD HER catalysts under Orb v3: six transition metal dichalcogenides pass symmetry and stability gates

DataData

DataData

Overview

MoS2 2H-phase CIF (Cycle 20) - relaxed

Overview

Structure

Attribution

Connections

Linked from

Actions

Structure

Attribution

Stats

Connections

Linked from

Actions

Data

Data