Cr(GaS2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-985304 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Cr(GaS2)2

MP-ID

mp-985304

Elements

Sites

Density

3.7036

g/cm³

Volume

143.34

Å³

Cell a

3.7001

Cell b

3.7001

Cell c

12.0895

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

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 24)

2θ	d (Å)	I	hkl
7.31	12.0895	11.6	(0,0,0,1)
14.65	6.0447	11.4	(0,0,0,2)
22.06	4.0298	59.1	(0,0,0,3)
27.84	3.2044	22.2	(1,0,-1,0)
28.82	3.0975	100.0	(1,0,-1,1)
31.60	2.8312	59.5	(1,0,-1,2)
35.80	2.5081	17.6	(1,0,-1,3)
37.19	2.4179	5.2	(0,0,0,5)
41.05	2.1987	52.5	(1,0,-1,4)
47.08	1.9301	9.6	(1,-1,0,5)
47.08	1.9301	19.3	(1,0,-1,5)
49.25	1.8501	62.2	(2,-1,-1,0)
51.67	1.7691	3.4	(2,-1,-1,2)
53.02	1.7271	3.0	(0,0,0,7)
53.74	1.7057	47.7	(1,0,-1,6)
54.58	1.6813	27.2	(2,-1,-1,3)
57.52	1.6022	2.6	(2,0,-2,0)
58.07	1.5883	13.1	(2,0,-2,1)
59.71	1.5487	2.8	(2,-2,0,2)
59.71	1.5487	5.5	(2,0,-2,2)
62.37	1.4888	1.1	(2,-2,0,3)
62.37	1.4888	2.3	(2,0,-2,3)
63.29	1.4693	6.6	(2,-1,-1,5)
65.99	1.4156	11.8	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.89125

eV/atom

Energy/atom

-5.49965

eV/atom

Energy above Hull

0.0704

eV/atom

Uncorrected Energy

-5.2122

eV/atom

Volume/atom

20.48

Å³

c/a Ratio

3.2673

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6703

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 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

0.1618

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.824%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4084

smaller = more stable mixing

VEC

5.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.442

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmuwt aaadreqr aaaeqvtp aaaezzjj aaafwxdt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985304

Reference Citation

The crystal structure and related material properties of Cr(GaS2)2 were obtained from the Materials Project database (MP-ID: mp-985304, 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_Cr(GaS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.70012813
_cell_length_b   3.70012813
_cell_length_c   12.08947800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000240
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr(GaS2)2
_chemical_formula_sum   'Cr1 Ga2 S4'
_cell_volume   143.34141854
_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
  Cr  Cr0  1  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga1  1  0.33333300  0.66666700  0.29266300  1.0
  Ga  Ga2  1  0.66666700  0.33333300  0.70733700  1.0
  S  S3  1  0.33333300  0.66666700  0.10365600  1.0
  S  S4  1  0.66666700  0.33333300  0.89634400  1.0
  S  S5  1  0.33333300  0.66666700  0.62467600  1.0
  S  S6  1  0.66666700  0.33333300  0.37532400  1.0

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