Li(CrS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045432 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Li(CrS2)2

MP-ID

mp-1045432

Elements

Sites

Density

3.3105

g/cm³

Volume

239.96

Å³

Cell a

6.9733

Cell b

6.9733

Cell c

6.9733

α Angle

120.34

β Angle

119.55

γ Angle

90.10

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

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
15.50	5.7179	61.3	(0,1,-1)
15.62	5.6725	52.0	(1,0,-1)
29.93	2.9851	12.6	(1,-2,1)
30.04	2.9750	8.1	(1,2,-2)
30.10	2.9685	5.9	(2,1,-2)
30.13	2.9657	14.8	(2,-1,-1)
36.41	2.4674	100.0	(2,-2,0)
36.48	2.4633	49.8	(2,2,-2)
39.58	2.2770	2.0	(1,-2,2)
39.77	2.2667	2.8	(0,3,-2)
39.92	2.2582	4.3	(3,0,-2)
40.05	2.2513	1.5	(2,-1,-2)
47.78	1.9035	8.0	(2,-3,1)
47.95	1.8973	3.7	(2,3,-3)
47.99	1.8957	3.7	(3,2,-3)
48.01	1.8951	7.1	(3,-2,-1)
52.11	1.7552	15.7	(2,-2,2)
52.49	1.7433	61.1	(4,0,-2)
52.78	1.7344	15.0	(2,-2,-2)
54.74	1.6768	3.1	(2,-3,2)
54.97	1.6704	3.8	(1,2,-4)
55.06	1.6680	3.2	(2,3,-4)
55.17	1.6647	2.9	(4,-1,-2)
55.18	1.6646	3.3	(3,2,-4)

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Energy Properties

Formation Energy/atom

-1.06750

eV/atom

Energy/atom

-6.46245

eV/atom

Energy above Hull

0.0257

eV/atom

Uncorrected Energy

-6.1750

eV/atom

Volume/atom

17.14

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.041670

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

0.1513

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.308%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6050

smaller = more stable mixing

VEC

5.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.773

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.545

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (2)

aaachmoc aaaefruk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045432

Reference Citation

The crystal structure and related material properties of Li(CrS2)2 were obtained from the Materials Project database (MP-ID: mp-1045432, 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_Li(CrS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97328985
_cell_length_b   6.97328985
_cell_length_c   6.97328985
_cell_angle_alpha   120.34000749
_cell_angle_beta   119.54745648
_cell_angle_gamma   90.09885477
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(CrS2)2
_chemical_formula_sum   'Li2 Cr4 S8'
_cell_volume   239.96104634
_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  0.50000000  0.00000000  0.50000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr2  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr3  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr4  1  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr5  1  0.00000000  0.50000000  0.50000000  1.0
  S  S6  1  0.74375200  0.25836000  0.48539300  1.0
  S  S7  1  0.74395900  0.72886500  0.48490600  1.0
  S  S8  1  0.27296700  0.25836000  0.01460700  1.0
  S  S9  1  0.25604100  0.74094700  0.98490600  1.0
  S  S10  1  0.72703300  0.74164000  0.98539300  1.0
  S  S11  1  0.25604100  0.27113500  0.51509400  1.0
  S  S12  1  0.74395900  0.25905300  0.01509400  1.0
  S  S13  1  0.25624800  0.74164000  0.51460700  1.0

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