Li2CrS3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-753632 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li2CrS3

MP-ID

mp-753632

Elements

Sites

Density

2.8184

g/cm³

Volume

190.98

Å³

Cell a

6.1023

Cell b

6.1023

Cell c

6.2768

α Angle

80.56

β Angle

80.56

γ Angle

120.11

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
14.94	5.9284	73.5	(0,0,1)
16.77	5.2876	16.3	(1,-1,0)
17.55	5.0545	26.8	(1,0,0)
19.52	4.5485	17.7	(1,0,1)
22.53	3.9461	9.9	(1,-1,1)
26.26	3.3931	4.2	(1,0,-1)
29.72	3.0059	13.3	(2,-1,0)
29.73	3.0051	6.3	(1,1,1)
30.15	2.9642	3.4	(0,0,2)
30.23	2.9561	1.8	(1,0,2)
30.96	2.8883	6.4	(2,-1,1)
31.08	2.8771	3.2	(1,1,0)
34.69	2.5856	1.1	(1,-1,2)
35.64	2.5192	50.2	(1,1,2)
35.73	2.5127	100.0	(2,-1,-1)
37.24	2.4146	1.5	(2,-2,1)
38.84	2.3189	2.2	(2,-1,2)
39.03	2.3077	1.2	(1,1,-1)
39.63	2.2743	2.8	(2,0,2)
42.75	2.1151	3.6	(2,0,-1)
45.70	1.9852	2.3	(3,-2,0)
46.00	1.9731	3.6	(2,-2,2)
46.42	1.9562	5.6	(1,1,3)
46.58	1.9499	10.9	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-1.17738

eV/atom

Energy/atom

-5.49122

eV/atom

Energy above Hull

0.0528

eV/atom

Uncorrected Energy

-5.2397

eV/atom

Volume/atom

15.92

Å³

c/a Ratio

1.0286

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020950

μB/Å³

Elastic Properties

Elastic data not available

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0623

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.818%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7231

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-95.674

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.483

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Related Tasks

Related computation task IDs (2)

aaabzflj aaaealhg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-753632

Reference Citation

The crystal structure and related material properties of Li2CrS3 were obtained from the Materials Project database (MP-ID: mp-753632, 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_Li2CrS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.10232880
_cell_length_b   6.10232880
_cell_length_c   6.27679161
_cell_angle_alpha   80.56145410
_cell_angle_beta   80.56145410
_cell_angle_gamma   120.10765896
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CrS3
_chemical_formula_sum   'Li4 Cr2 S6'
_cell_volume   190.98045858
_cell_formula_units_Z   2
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  0.15982100  0.84017900  0.50000000  1.0
  Li  Li1  1  0.84017900  0.15982100  0.50000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr4  1  0.66722100  0.33277900  0.00000000  1.0
  Cr  Cr5  1  0.33277900  0.66722100  0.00000000  1.0
  S  S6  1  0.71640600  0.71640600  0.77121600  1.0
  S  S7  1  0.56325000  0.92369000  0.22720200  1.0
  S  S8  1  0.92369000  0.56325000  0.22720200  1.0
  S  S9  1  0.43675000  0.07631000  0.77279800  1.0
  S  S10  1  0.07631000  0.43675000  0.77279800  1.0
  S  S11  1  0.28359400  0.28359400  0.22878400  1.0

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