CdInGaS4

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-624929 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

CdInGaS4

MP-ID

mp-624929

Elements

Sites

Density

3.8964

g/cm³

Volume

181.22

Å³

Cell a

4.0567

Cell b

4.0567

Cell c

12.7151

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 24)

2θ	d (Å)	I	hkl
6.95	12.7151	58.4	(0,0,0,1)
13.93	6.3575	7.9	(0,0,0,2)
20.96	4.2384	41.1	(0,0,0,3)
25.35	3.5132	67.4	(1,0,-1,0)
26.32	3.3863	97.0	(1,0,-1,1)
28.07	3.1788	31.4	(0,0,0,4)
29.04	3.0749	100.0	(1,0,-1,2)
33.12	2.7048	9.7	(1,0,-1,3)
38.18	2.3571	34.6	(1,0,-1,4)
43.95	2.0600	64.9	(1,0,-1,5)
44.68	2.0284	70.8	(2,-1,-1,0)
45.27	2.0030	4.3	(2,-1,-1,1)
47.02	1.9324	2.3	(2,-1,-1,2)
49.84	1.8296	24.1	(2,-1,-1,3)
50.23	1.8164	5.4	(0,0,0,7)
50.28	1.8146	24.8	(1,0,-1,6)
52.06	1.7566	8.8	(2,0,-2,0)
52.60	1.7401	13.2	(2,0,-2,1)
53.60	1.7099	29.1	(2,-1,-1,4)
54.17	1.6932	17.3	(2,0,-2,2)
56.73	1.6228	2.1	(2,0,-2,3)
57.08	1.6135	12.7	(1,0,-1,7)
60.19	1.5375	8.5	(2,0,-2,4)
64.33	1.4481	4.1	(1,0,-1,8)

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Energy Properties

Formation Energy/atom

-0.50004

eV/atom

Energy/atom

-12.82325

eV/atom

Energy above Hull

0.3067

eV/atom

Uncorrected Energy

-3.6520

eV/atom

Volume/atom

25.89

Å³

c/a Ratio

3.1344

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0790

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000440

μB/Å³

Elastic Properties

K_VRH

40.615

GPa

G_VRH

19.038

GPa

Young's Modulus E

49.396

GPa

Poisson Ratio ν

0.297

Pugh Ratio K/G

2.133

Vickers Hardness Est.

1.620

GPa

Ductility

Brittle

Anisotropy

-3.489

Lame λ

27.923

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

0.0737

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.431%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4072

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.566

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-3.4890

Homogeneous Poisson ν

0.2970

Debye Temperature

248.3

Sound Velocity

2,468.2

m/s

Homogeneity

0.2970

Related Tasks

Related computation task IDs (5)

aaaddapx aaadmndz aaadsqpn aaaeuhuh aaafijql

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-624929

Reference Citation

The crystal structure and related material properties of CdInGaS4 were obtained from the Materials Project database (MP-ID: mp-624929, 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_CdInGaS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05669395
_cell_length_b   4.05669395
_cell_length_c   12.71509000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999916
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdInGaS4
_chemical_formula_sum   'Cd1 In1 Ga1 S4'
_cell_volume   181.21517482
_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
  Cd  Cd0  1  0.00000000  0.00000000  0.54315300  1.0
  In  In1  1  0.33333300  0.66666700  0.82712800  1.0
  Ga  Ga2  1  0.33333300  0.66666700  0.26443600  1.0
  S  S3  1  0.00000000  0.00000000  0.34479200  1.0
  S  S4  1  0.66666700  0.33333300  0.89929400  1.0
  S  S5  1  0.33333300  0.66666700  0.62592800  1.0
  S  S6  1  0.33333300  0.66666700  0.10027000  1.0

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