Te2Mo3S4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1026020 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

Te2Mo3S4

MP-ID

mp-1026020

Elements

Sites

Density

3.8774

g/cm³

Volume

287.48

Å³

Cell a

3.3012

Cell b

3.3012

Cell c

30.4614

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 12)

2θ	d (Å)	I	hkl
2.90	30.4614	100.0	(0,0,0,1)
5.80	15.2307	22.1	(0,0,0,2)
11.62	7.6154	7.5	(0,0,0,4)
14.54	6.0923	1.4	(0,0,0,5)
31.29	2.8589	2.8	(1,0,-1,0)
31.43	2.8464	1.7	(1,0,-1,1)
36.05	2.4911	1.4	(1,-1,0,6)
36.05	2.4911	2.8	(1,0,-1,6)
37.65	2.3894	5.0	(1,0,-1,7)
43.41	2.0846	1.1	(1,0,-1,10)
45.61	1.9891	2.7	(1,0,-1,11)
55.69	1.6506	1.2	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-0.67717

eV/atom

Energy/atom

-18.58679

eV/atom

Energy above Hull

0.0694

eV/atom

Uncorrected Energy

-6.7521

eV/atom

Volume/atom

31.94

Å³

c/a Ratio

9.2275

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

3.2540

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.682%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2217

smaller = more stable mixing

VEC

5.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.520

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadqdul aaadvggg aaaeceqt aaaeplus aaafayhq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026020

Reference Citation

The crystal structure and related material properties of Te2Mo3S4 were obtained from the Materials Project database (MP-ID: mp-1026020, 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_Te2Mo3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.30115244
_cell_length_b   3.30115244
_cell_length_c   30.46139800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000879
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Te2Mo3S4
_chemical_formula_sum   'Te2 Mo3 S4'
_cell_volume   287.48261259
_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  0.51543400  1.0
  Te  Te1  1  0.33333300  0.66666700  0.64122000  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.11564500  1.0
  Mo  Mo3  1  0.00000000  0.00000000  0.57836300  1.0
  Mo  Mo4  1  0.33333300  0.66666700  0.34695500  1.0
  S  S5  1  0.00000000  0.00000000  0.39717100  1.0
  S  S6  1  0.33333300  0.66666700  0.06540000  1.0
  S  S7  1  0.33333300  0.66666700  0.16590800  1.0
  S  S8  1  0.00000000  0.00000000  0.29674500  1.0

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