Li2CrS4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-753833 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li2CrS4

MP-ID

mp-753833

Elements

Sites

Density

2.6993

g/cm³

Volume

119.43

Å³

Cell a

6.7823

Cell b

6.7823

Cell c

5.8942

α Angle

65.13

β Angle

65.13

γ Angle

29.28

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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 24)

2θ	d (Å)	I	hkl
14.99	5.9096	100.0	(1,1,0)
16.70	5.3082	29.0	(0,0,1)
16.92	5.2408	14.9	(1,1,1)
27.02	3.2998	3.7	(1,1,-1)
27.08	3.2929	30.8	(1,0,0)
27.43	3.2514	1.1	(2,2,1)
30.16	2.9636	10.0	(1,0,1)
30.33	2.9467	28.9	(1,1,2)
33.72	2.6577	6.8	(1,0,-1)
33.77	2.6541	36.0	(0,0,2)
33.95	2.6406	22.3	(2,1,1)
34.22	2.6204	4.6	(2,2,2)
34.68	2.5864	64.0	(2,1,0)
41.20	2.1910	3.4	(2,1,2)
41.38	2.1819	10.0	(3,3,1)
43.00	2.1034	4.9	(1,1,-2)
43.05	2.1009	11.2	(2,1,-1)
43.42	2.0841	37.9	(3,2,1)
46.47	1.9540	20.2	(1,0,-2)
46.67	1.9461	3.0	(3,2,0)
46.75	1.9429	10.7	(1,1,3)
46.99	1.9338	5.8	(3,2,2)
47.01	1.9329	2.5	(2,2,3)
51.66	1.7694	1.2	(0,0,3)

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Energy Properties

Formation Energy/atom

-1.04836

eV/atom

Energy/atom

-5.33700

eV/atom

Energy above Hull

0.0390

eV/atom

Uncorrected Energy

-5.0496

eV/atom

Volume/atom

17.06

Å³

c/a Ratio

0.8691

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2956

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019220

μB/Å³

Elastic Properties

Elastic data not available

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

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.0570

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.914%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7113

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-92.498

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.536

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (2)

aaabzflz aaadyqlw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-753833

Reference Citation

The crystal structure and related material properties of Li2CrS4 were obtained from the Materials Project database (MP-ID: mp-753833, 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_Li2CrS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78227747
_cell_length_b   6.78227747
_cell_length_c   5.89422555
_cell_angle_alpha   65.12850990
_cell_angle_beta   65.12850990
_cell_angle_gamma   29.28227119
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrS4
_chemical_formula_sum   'Li2 Cr1 S4'
_cell_volume   119.42815768
_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  0.70839000  0.70839000  0.76421000  1.0
  Li  Li1  1  0.29161000  0.29161000  0.23579000  1.0
  Cr  Cr2  1  0.00000000  0.00000000  0.50000000  1.0
  S  S3  1  0.63465100  0.63465100  0.43902500  1.0
  S  S4  1  0.06315200  0.06315200  0.05436300  1.0
  S  S5  1  0.93684800  0.93684800  0.94563700  1.0
  S  S6  1  0.36534900  0.36534900  0.56097500  1.0

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