Mo(WSe3)2

Elasticity Data ELA

MP-ID: mp-1025575 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mo(WSe3)2

MP-ID

mp-1025575

Elements

Sites

Density

5.2959

g/cm³

Volume

293.92

Å³

Cell a

3.3227

Cell b

3.3227

Cell c

30.7408

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 13)

2θ	d (Å)	I	hkl
2.87	30.7408	100.0	(0,0,0,1)
5.75	15.3704	29.6	(0,0,0,2)
11.51	7.6852	13.5	(0,0,0,4)
14.41	6.1482	2.0	(0,0,0,5)
31.08	2.8775	3.5	(1,0,-1,0)
31.63	2.8284	1.2	(1,0,-1,2)
33.25	2.6948	1.6	(1,0,-1,4)
35.79	2.5089	5.1	(1,0,-1,6)
37.36	2.4069	6.0	(1,0,-1,7)
43.06	2.1008	1.6	(1,0,-1,10)
45.23	2.0048	5.5	(1,0,-1,11)
55.30	1.6613	1.7	(2,-1,-1,0)
78.12	1.2234	1.0	(2,-1,-1,17)

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Energy Properties

Formation Energy/atom

-0.56853

eV/atom

Energy/atom

-24.42152

eV/atom

Energy above Hull

0.0839

eV/atom

Uncorrected Energy

-7.0103

eV/atom

Volume/atom

32.66

Å³

c/a Ratio

9.2518

Electronic Properties

Metallic

Non-metal

Band Gap

1.014

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

15.148

GPa

G_VRH

11.068

GPa

Young's Modulus E

26.701

GPa

Poisson Ratio ν

0.206

Pugh Ratio K/G

1.369

Vickers Hardness Est.

2.654

GPa

Ductility

Ductile

Anisotropy

150.471

Lame λ

7.769

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

150.4710

Homogeneous Poisson ν

0.2060

Debye Temperature

188.0

Sound Velocity

1,597.0

m/s

Homogeneity

0.2060

Related Tasks

Related computation task IDs (3)

aaacgkcy aaaduoxp aaadzbhd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025575

Reference Citation

The crystal structure and related material properties of Mo(WSe3)2 were obtained from the Materials Project database (MP-ID: mp-1025575, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Mo(WSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32268062
_cell_length_b   3.32268062
_cell_length_c   30.74079900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001227
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo(WSe3)2
_chemical_formula_sum   'Mo1 W2 Se6'
_cell_volume   293.91579459
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Mo  Mo0  1  0.66666700  0.33333300  0.00000000  1.0
  W  W1  1  0.33333300  0.66666700  0.76866100  1.0
  W  W2  1  0.33333300  0.66666700  0.23133900  1.0
  Se  Se3  1  0.33333300  0.66666700  0.05452900  1.0
  Se  Se4  1  0.66666700  0.33333300  0.71387100  1.0
  Se  Se5  1  0.66666700  0.33333300  0.17654200  1.0
  Se  Se6  1  0.66666700  0.33333300  0.82345800  1.0
  Se  Se7  1  0.66666700  0.33333300  0.28612900  1.0
  Se  Se8  1  0.33333300  0.66666700  0.94547100  1.0

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