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TeMoWSe2S

MP-ID: mp-1026976 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula
TeMoWSe2S
MP-ID
mp-1026976
Elements
5
Sites
12
Density
5.3665
g/cm³
Volume
369.68
ų
Cell a
3.3455
Å
Cell b
3.3455
Å
Cell c
38.1405
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 7)
2θd (Å)Ihkl
2.32 38.1405 100.0 (0,0,0,1)
4.63 19.0703 1.7 (0,0,0,2)
11.60 7.6281 4.5 (0,0,0,5)
30.86 2.8973 1.5 (1,0,-1,0)
36.28 2.4759 3.6 (1,0,-1,8)
43.92 2.0615 2.1 (1,0,-1,13)
54.89 1.6727 1.1 (2,-1,-1,0)
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Energy Properties

Formation Energy/atom
-0.33838
eV/atom
Energy/atom
-23.59074
eV/atom
Energy above Hull
0.2978
eV/atom
Uncorrected Energy
-6.8487
eV/atom
Volume/atom
30.81
ų
c/a Ratio
11.4007

Electronic Properties

Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

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

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)
Composition Info

Related Tasks

Related computation task IDs (2)
aaacglhc aaaeaxmn

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1026976
Reference Citation

The crystal structure and related material properties of TeMoWSe2S were obtained from the Materials Project database (MP-ID: mp-1026976, 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_TeMoWSe2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34546416
_cell_length_b   3.34546416
_cell_length_c   38.14052800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000323
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeMoWSe2S
_chemical_formula_sum   'Te2 Mo2 W2 Se4 S2'
_cell_volume   369.68351309
_cell_formula_units_Z   2
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
  Te  Te0  1  0.33333300  0.66666700  0.33176000  1.0
  Te  Te1  1  0.33333300  0.66666700  0.23169800  1.0
  Mo  Mo2  1  0.33333300  0.66666700  0.09389200  1.0
  Mo  Mo3  1  0.66666700  0.33333300  0.65755100  1.0
  W  W4  1  0.33333300  0.66666700  0.46973800  1.0
  W  W5  1  0.66666700  0.33333300  0.28171700  1.0
  Se  Se6  1  0.33333300  0.66666700  0.70127900  1.0
  Se  Se7  1  0.66666700  0.33333300  0.42580100  1.0
  Se  Se8  1  0.66666700  0.33333300  0.51367900  1.0
  Se  Se9  1  0.33333300  0.66666700  0.61381000  1.0
  S  S10  1  0.66666700  0.33333300  0.05414800  1.0
  S  S11  1  0.66666700  0.33333300  0.13367600  1.0
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