Cr2Te4Au

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295700 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Cr2Te4Au

MP-ID

mp-3295700

Elements

Sites

Density

7.2033

g/cm³

Volume

374.08

Å³

Cell a

8.0877

Cell b

8.0877

Cell c

8.0877

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
13.41	6.6036	3.4	(1,0,0)
21.98	4.0439	95.0	(1,0,-1)
25.83	3.4486	86.7	(1,1,-1)
25.83	3.4486	7.9	(2,1,0)
27.00	3.3018	31.5	(0,2,0)
27.00	3.3018	94.4	(2,0,0)
31.28	2.8594	70.2	(2,2,0)
34.17	2.6240	10.6	(1,-2,0)
34.17	2.6240	31.8	(2,0,-1)
38.56	2.3347	38.2	(2,-1,-1)
41.00	2.2012	86.9	(2,2,-1)
44.83	2.0219	100.0	(2,-2,0)
44.83	2.0219	100.0	(4,2,2)
47.00	1.9333	2.0	(2,1,-2)
50.46	1.8085	14.5	(3,2,-1)
52.46	1.7442	3.6	(1,-3,1)
52.46	1.7442	10.9	(4,1,0)
53.11	1.7243	12.1	(2,-2,2)
53.11	1.7243	36.3	(4,2,0)
55.68	1.6509	3.4	(0,4,0)
55.68	1.6509	10.3	(4,0,0)
57.55	1.6016	12.3	(3,0,-2)
60.58	1.5284	24.4	(3,-2,-1)
60.58	1.5284	4.9	(3,-1,-2)

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Energy Properties

Formation Energy/atom

-0.37316

eV/atom

Energy/atom

-26.43038

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.4304

eV/atom

Volume/atom

26.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0628

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

4.5448

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.330%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2811

smaller = more stable mixing

VEC

5.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.145

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnhs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295700

Reference Citation

The crystal structure and related material properties of Cr2Te4Au were obtained from the Materials Project database (MP-ID: mp-3295700, 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_Cr2Te4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.08770365
_cell_length_b   8.08770470
_cell_length_c   8.08770398
_cell_angle_alpha   60.00000297
_cell_angle_beta   59.99999867
_cell_angle_gamma   60.00000341
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2Te4Au
_chemical_formula_sum   'Cr4 Te8 Au2'
_cell_volume   374.07680605
_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
  Cr  Cr0  1  0.12500000  0.12500000  0.12500000  1.0
  Cr  Cr1  1  0.62500000  0.12500000  0.12500000  1.0
  Cr  Cr2  1  0.12500000  0.12500000  0.62500000  1.0
  Cr  Cr3  1  0.12500000  0.62500000  0.12500000  1.0
  Te  Te4  1  0.34157351  0.88614250  0.88614250  1.0
  Te  Te5  1  0.36385750  0.36385750  0.36385750  1.0
  Te  Te6  1  0.88614250  0.88614250  0.34157351  1.0
  Te  Te7  1  0.88614250  0.34157351  0.88614250  1.0
  Te  Te8  1  0.36385750  0.36385750  0.90842649  1.0
  Te  Te9  1  0.36385750  0.90842649  0.36385750  1.0
  Te  Te10  1  0.90842649  0.36385750  0.36385750  1.0
  Te  Te11  1  0.88614250  0.88614250  0.88614250  1.0
  Au  Au12  1  0.75000000  0.75000000  0.75000000  1.0
  Au  Au13  1  0.50000000  0.50000000  0.50000000  1.0

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