Te2Mo3Se4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1025876 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2Mo3Se4

MP-ID

mp-1025876

Elements

Sites

Density

4.5315

g/cm³

Volume

314.73

Å³

Cell a

3.4012

Cell b

3.4012

Cell c

31.4143

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

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 11)

2θ	d (Å)	I	hkl
2.81	31.4143	100.0	(0,0,0,1)
5.63	15.7072	16.1	(0,0,0,2)
11.27	7.8536	7.2	(0,0,0,4)
30.34	2.9456	1.1	(1,-1,0,0)
30.34	2.9456	2.1	(1,0,-1,0)
34.95	2.5672	3.7	(1,0,-1,6)
36.49	2.4625	1.7	(1,-1,0,7)
36.49	2.4625	3.3	(1,0,-1,7)
42.05	2.1487	1.4	(1,0,-1,10)
44.17	2.0504	4.0	(1,0,-1,11)
53.91	1.7006	1.5	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.57700

eV/atom

Energy/atom

-21.27662

eV/atom

Energy above Hull

0.0254

eV/atom

Uncorrected Energy

-6.3825

eV/atom

Volume/atom

34.97

Å³

c/a Ratio

9.2361

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0117

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.444

Element Family

N/A

Solute Fraction

0.556

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.433

Family

Se-rich Multi-Component

Matrix Element

Se · 0.444

Related Tasks

Related computation task IDs (3)

aaacgkgk aaadbegc aaadvjmp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025876

Reference Citation

The crystal structure and related material properties of Te2Mo3Se4 were obtained from the Materials Project database (MP-ID: mp-1025876, 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…

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Raw CIF Data

# generated using pymatgen
data_Te2Mo3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.40124065
_cell_length_b   3.40124065
_cell_length_c   31.41433500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001273
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo3Se4
_chemical_formula_sum   'Te2 Mo3 Se4'
_cell_volume   314.72639678
_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
  Te  Te0  1  0.33333300  0.66666700  0.51863900  1.0
  Te  Te1  1  0.33333300  0.66666700  0.63798000  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.11564900  1.0
  Mo  Mo3  1  0.00000000  0.00000000  0.57832800  1.0
  Mo  Mo4  1  0.33333300  0.66666700  0.34697000  1.0
  Se  Se5  1  0.00000000  0.00000000  0.39948900  1.0
  Se  Se6  1  0.33333300  0.66666700  0.06314800  1.0
  Se  Se7  1  0.33333300  0.66666700  0.16816300  1.0
  Se  Se8  1  0.00000000  0.00000000  0.29447400  1.0

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