Li3CrS4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-753982 · Space group: P-43m (#215)

Materials Project API

Basic Information

Formula

Li3CrS4

MP-ID

mp-753982

Elements

Sites

Density

1.5941

g/cm³

Volume

209.46

Å³

Cell a

5.9388

Cell b

5.9388

Cell c

5.9388

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
14.92	5.9388	100.0	(1,0,0)
21.16	4.1994	31.6	(1,1,0)
25.99	3.4288	60.8	(1,1,1)
30.10	2.9694	3.9	(2,0,0)
33.75	2.6559	4.5	(2,1,0)
37.08	2.4245	22.7	(2,1,1)
43.08	2.0997	35.5	(2,2,0)
45.84	1.9796	18.0	(3,0,0)
48.47	1.8780	1.0	(3,1,0)
51.00	1.7906	12.0	(3,1,1)
55.81	1.6471	21.6	(3,2,0)
58.12	1.5872	13.2	(3,2,1)
62.56	1.4847	3.4	(4,0,0)
64.72	1.4404	4.4	(3,2,2)
66.84	1.3998	12.9	(4,1,1)
68.92	1.3625	3.8	(3,3,1)
73.01	1.2960	4.9	(4,2,1)
78.98	1.2123	5.4	(4,2,2)
80.94	1.1878	3.2	(4,3,0)
82.89	1.1647	7.2	(4,3,1)
84.83	1.1429	1.2	(5,1,1)
88.70	1.1028	7.4	(5,2,0)

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Energy Properties

Formation Energy/atom

-1.17206

eV/atom

Energy/atom

-5.16324

eV/atom

Energy above Hull

0.0469

eV/atom

Uncorrected Energy

-4.9117

eV/atom

Volume/atom

26.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0005

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004780

μB/Å³

Elastic Properties

K_VRH

11.688

GPa

G_VRH

5.266

GPa

Young's Modulus E

13.735

GPa

Poisson Ratio ν

0.304

Pugh Ratio K/G

2.220

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

4.760

Lame λ

8.177

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

0.0485

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.250%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7447

smaller = more stable mixing

VEC

4.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-106.308

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.499

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

4.7600

Homogeneous Poisson ν

0.3040

Debye Temperature

203.6

Sound Velocity

2,031.2

m/s

Homogeneity

0.3040

Related Tasks

Related computation task IDs (2)

aaabzfow aaaeakou

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-753982

Reference Citation

The crystal structure and related material properties of Li3CrS4 were obtained from the Materials Project database (MP-ID: mp-753982, 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_Li3CrS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93877600
_cell_length_b   5.93877600
_cell_length_c   5.93877600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3CrS4
_chemical_formula_sum   'Li3 Cr1 S4'
_cell_volume   209.45504932
_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
  Li  Li0  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li1  1  0.00000000  0.50000000  0.00000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr3  1  0.00000000  0.00000000  0.00000000  1.0
  S  S4  1  0.20743700  0.20743700  0.20743700  1.0
  S  S5  1  0.20743700  0.79256300  0.79256300  1.0
  S  S6  1  0.79256300  0.20743700  0.79256300  1.0
  S  S7  1  0.79256300  0.79256300  0.20743700  1.0

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