Cu3SbSe4

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-9814 · Space group: I-42m (#121)

Materials Project API

Basic Information

Formula

Cu3SbSe4

MP-ID

mp-9814

Elements

Sites

Density

5.7763

g/cm³

Volume

180.60

Å³

Cell a

5.6644

Cell b

5.6644

Cell c

6.9084

α Angle

114.20

β Angle

114.20

γ Angle

90.00

Space Group

I-42m

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 21)

2θ	d (Å)	I	hkl
17.53	5.0600	1.3	(1,0,-1)
27.33	3.2635	100.0	(1,-1,1)
28.53	3.1283	2.5	(1,0,-2)
35.48	2.5300	1.8	(2,0,-2)
36.35	2.4714	3.3	(2,1,-1)
39.12	2.3028	1.3	(1,-1,2)
45.28	2.0027	12.0	(2,-2,0)
45.28	2.0027	12.0	(2,2,-2)
45.43	1.9964	47.5	(2,0,-3)
48.91	1.8621	1.3	(3,0,-2)
53.70	1.7069	28.3	(3,-1,-2)
53.97	1.6991	13.8	(1,-1,3)
64.28	1.4492	1.5	(3,-2,-2)
65.97	1.4161	7.2	(4,0,-2)
66.44	1.4072	3.5	(0,0,4)
72.80	1.2991	5.2	(3,-3,1)
73.03	1.2956	7.7	(3,-1,-4)
73.03	1.2956	2.6	(3,1,1)
83.74	1.1550	7.1	(4,-2,-3)
83.74	1.1550	7.1	(4,2,-5)
84.07	1.1514	6.9	(2,-2,4)

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Energy Properties

Formation Energy/atom

-0.23211

eV/atom

Energy/atom

-14.66873

eV/atom

Energy above Hull

0.0108

eV/atom

Uncorrected Energy

-14.6687

eV/atom

Volume/atom

22.58

Å³

c/a Ratio

1.2196

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

60.879

GPa

G_VRH

20.692

GPa

Young's Modulus E

55.759

GPa

Poisson Ratio ν

0.347

Pugh Ratio K/G

2.942

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.666

Lame λ

47.084

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

2.6823

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.149%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3097

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.625

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmven aaaemfzm aaaeuhrr aaaeyuol aaafwxrt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9814

Reference Citation

The crystal structure and related material properties of Cu3SbSe4 were obtained from the Materials Project database (MP-ID: mp-9814, 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_Cu3SbSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66440410
_cell_length_b   5.66440408
_cell_length_c   6.90842987
_cell_angle_alpha   114.20252313
_cell_angle_beta   114.20252266
_cell_angle_gamma   90.00000403
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3SbSe4
_chemical_formula_sum   'Cu3 Sb1 Se4'
_cell_volume   180.60350210
_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
  Cu  Cu0  1  0.75000000  0.25000000  0.50000000  1.0
  Cu  Cu1  1  0.50000000  0.50000000  -0.00000000  1.0
  Cu  Cu2  1  0.25000000  0.75000000  0.50000000  1.0
  Sb  Sb3  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Se  Se4  1  0.13207273  0.13207273  0.73268437  1.0
  Se  Se5  1  0.60061164  0.60061164  0.73268437  1.0
  Se  Se6  1  0.86792727  0.39938836  0.26731563  1.0
  Se  Se7  1  0.39938836  0.86792727  0.26731563  1.0

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