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MoW3(SeS3)2

Elasticity Data ELA

MP-ID: mp-1029037 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula
MoW3(SeS3)2
MP-ID
mp-1029037
Elements
4
Sites
12
Density
5.0686
g/cm³
Volume
326.88
ų
Cell a
3.2199
Å
Cell b
3.2199
Å
Cell c
36.4068
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 14)
2θd (Å)Ihkl
2.43 36.4068 100.0 (0,0,0,1)
4.85 18.2034 16.8 (0,0,0,2)
7.28 12.1356 3.2 (0,0,0,3)
12.16 7.2814 14.1 (0,0,0,5)
14.60 6.0678 2.9 (0,0,0,6)
32.10 2.7885 2.9 (1,0,-1,0)
32.96 2.7177 2.0 (1,0,-1,3)
34.44 2.6041 1.4 (1,0,-1,5)
37.84 2.3777 2.6 (1,-1,0,8)
37.84 2.3777 5.1 (1,0,-1,8)
45.93 1.9760 4.5 (1,0,-1,13)
47.83 1.9018 1.6 (1,0,-1,14)
57.22 1.6099 1.3 (2,-1,-1,0)
58.74 1.5720 1.0 (2,-1,-1,5)
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Energy Properties

Formation Energy/atom
-0.73753
eV/atom
Energy/atom
-22.15442
eV/atom
Energy above Hull
0.1126
eV/atom
Uncorrected Energy
-7.5651
eV/atom
Volume/atom
27.24
ų
c/a Ratio
11.3069

Electronic Properties

Metallic
Non-metal
Band Gap
0.682
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0014
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
19.986
GPa
GVRH
14.183
GPa
Young's Modulus E
34.409
GPa
Poisson Ratio ν
0.213
Pugh Ratio K/G
1.409
Vickers Hardness Est.
3.317
GPa
Ductility
Ductile
Anisotropy
148.959
Lame λ
10.531
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
148.9590
Homogeneous Poisson ν
0.2130
Debye Temperature
193.8
K
Sound Velocity
1,849.3
m/s
Homogeneity
0.2130

Related Tasks

Related computation task IDs (3)
aaacgohh aaaduyux aaadyubd

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1029037
Reference Citation

The crystal structure and related material properties of MoW3(SeS3)2 were obtained from the Materials Project database (MP-ID: mp-1029037, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_MoW3(SeS3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21988457
_cell_length_b   3.21988457
_cell_length_c   36.40680400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001172
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoW3(SeS3)2
_chemical_formula_sum   'Mo1 W3 Se2 S6'
_cell_volume   326.88405900
_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  0.28178700  1.0
  W  W1  1  0.33333300  0.66666700  0.09390500  1.0
  W  W2  1  0.33333300  0.66666700  0.46966800  1.0
  W  W3  1  0.66666700  0.33333300  0.65754200  1.0
  Se  Se4  1  0.33333300  0.66666700  0.32878600  1.0
  Se  Se5  1  0.33333300  0.66666700  0.23480600  1.0
  S  S6  1  0.33333300  0.66666700  0.70049100  1.0
  S  S7  1  0.66666700  0.33333300  0.05096500  1.0
  S  S8  1  0.66666700  0.33333300  0.42673600  1.0
  S  S9  1  0.66666700  0.33333300  0.13685900  1.0
  S  S10  1  0.66666700  0.33333300  0.51261000  1.0
  S  S11  1  0.33333300  0.66666700  0.61459400  1.0
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