Li3(CrS2)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-755947 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Li3(CrS2)4

MP-ID

mp-755947

Elements

Sites

Density

2.9526

g/cm³

Volume

272.95

Å³

Cell a

7.6349

Cell b

7.6349

Cell c

7.6349

α Angle

54.31

β Angle

54.31

γ Angle

54.31

Space Group

R3m

Point Group

Crystal System

Trigonal

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
13.65	6.4885	100.0	(1,1,1)
29.96	2.9823	21.8	(1,1,-1)
31.02	2.8825	1.3	(2,0,0)
34.99	2.5647	46.9	(2,0,2)
34.99	2.5647	23.4	(2,2,0)
37.71	2.3852	2.6	(3,1,1)
44.29	2.0450	26.5	(3,3,1)
48.03	1.8942	22.0	(4,2,2)
52.52	1.7424	23.7	(2,0,-2)
54.53	1.6828	8.6	(3,-1,1)
54.53	1.6828	4.3	(3,1,-1)
56.75	1.6221	2.5	(4,4,4)
60.67	1.5265	11.0	(5,3,3)
61.65	1.5044	2.2	(3,-1,-1)
64.67	1.4413	9.6	(4,0,0)
71.08	1.3263	5.6	(5,1,1)
72.89	1.2977	2.6	(5,5,5)
73.91	1.2824	5.4	(4,4,0)
80.98	1.1873	3.3	(6,2,4)
80.98	1.1873	1.6	(6,4,2)
84.35	1.1482	2.8	(5,1,5)
84.35	1.1482	1.4	(5,5,1)
85.22	1.1387	1.6	(3,1,-3)
87.92	1.1106	2.8	(4,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.14773

eV/atom

Energy/atom

-6.31027

eV/atom

Energy above Hull

0.0305

eV/atom

Uncorrected Energy

-6.0420

eV/atom

Volume/atom

18.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.9889

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0096

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3939

J/mol·K

Ω Parameter

0.1179

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.225%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6466

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-62.604

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9190

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.510

Family

S-rich Multi-Component

Matrix Element

S · 0.533

Related Tasks

Related computation task IDs (2)

aaabtcfj aaadbegt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755947

Reference Citation

The crystal structure and related material properties of Li3(CrS2)4 were obtained from the Materials Project database (MP-ID: mp-755947, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li3(CrS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63488534
_cell_length_b   7.63488534
_cell_length_c   7.63488558
_cell_angle_alpha   54.31367687
_cell_angle_beta   54.31367687
_cell_angle_gamma   54.31367951
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3(CrS2)4
_chemical_formula_sum   'Li3 Cr4 S8'
_cell_volume   272.94842672
_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  0.13782200  0.64244200  0.64244200  1.0
  Li  Li1  1  0.64244200  0.13782200  0.64244200  1.0
  Li  Li2  1  0.64244200  0.64244200  0.13782200  1.0
  Cr  Cr3  1  0.99861500  0.99861500  0.99861500  1.0
  Cr  Cr4  1  0.48779500  0.00460900  0.48779500  1.0
  Cr  Cr5  1  0.00460900  0.48779500  0.48779500  1.0
  Cr  Cr6  1  0.48779500  0.48779500  0.00460900  1.0
  S  S7  1  0.73147300  0.73147300  0.73147300  1.0
  S  S8  1  0.23381700  0.23381700  0.72942700  1.0
  S  S9  1  0.76461400  0.26344800  0.76461400  1.0
  S  S10  1  0.26344800  0.76461400  0.76461400  1.0
  S  S11  1  0.23381700  0.72942700  0.23381700  1.0
  S  S12  1  0.72942700  0.23381700  0.23381700  1.0
  S  S13  1  0.76461400  0.76461400  0.26344800  1.0
  S  S14  1  0.25909400  0.25909400  0.25909400  1.0

Get direct link