Li(CrS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045358 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Li(CrS2)2

MP-ID

mp-1045358

Elements

Sites

Density

3.2199

g/cm³

Volume

246.71

Å³

Cell a

7.0347

Cell b

7.0347

Cell c

7.0347

α Angle

119.85

β Angle

119.85

γ Angle

90.26

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

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
15.42	5.7481	100.0	(1,0,-1)
29.73	3.0051	27.2	(2,-1,-1)
29.83	2.9953	14.4	(2,1,-2)
31.12	2.8740	2.1	(2,0,-2)
36.03	2.4927	75.0	(2,-2,0)
36.20	2.4815	37.2	(2,2,-2)
39.40	2.2869	1.9	(2,-1,-2)
39.48	2.2826	4.2	(3,0,-2)
47.38	1.9186	17.8	(3,-2,-1)
47.59	1.9109	8.5	(3,2,-3)
51.87	1.7626	24.7	(2,-2,2)
52.00	1.7587	49.5	(2,2,-4)
54.45	1.6852	5.8	(3,-2,-2)
54.51	1.6834	6.1	(4,-1,-2)
54.63	1.6800	5.4	(3,2,-4)
60.99	1.5191	3.3	(4,-1,-3)
61.11	1.5166	1.4	(4,1,-4)
64.89	1.4370	21.0	(4,0,-4)
67.04	1.3961	3.9	(4,-3,-1)
67.20	1.3931	6.4	(5,0,-3)
72.92	1.2972	2.4	(5,-2,-2)
73.03	1.2956	4.0	(5,0,-4)
76.42	1.2464	6.7	(4,-4,0)
76.83	1.2408	3.4	(4,4,-4)

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Energy Properties

Formation Energy/atom

-1.08953

eV/atom

Energy/atom

-6.48448

eV/atom

Energy above Hull

0.0036

eV/atom

Uncorrected Energy

-10.2801

eV/atom

Volume/atom

17.62

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9953

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.040510

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

0.560

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (2)

aaachmll aaagbegj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045358

Reference Citation

The crystal structure and related material properties of Li(CrS2)2 were obtained from the Materials Project database (MP-ID: mp-1045358, 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   7.03467447
_cell_length_b   7.03467447
_cell_length_c   7.03467447
_cell_angle_alpha   119.85096188
_cell_angle_beta   119.85096188
_cell_angle_gamma   90.25833602
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(CrS2)2
_chemical_formula_sum   'Li2 Cr4 S8'
_cell_volume   246.71154670
_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  0.00000000  -0.00000000  0.00000000  1.0
  Li  Li1  1  0.75000000  0.25000000  0.50000000  1.0
  Cr  Cr2  1  0.87500000  0.62500000  0.25000000  1.0
  Cr  Cr3  1  0.37500000  0.12500000  0.75000000  1.0
  Cr  Cr4  1  0.37500000  0.62500000  0.75000000  1.0
  Cr  Cr5  1  0.37500000  0.62500000  0.25000000  1.0
  S  S6  1  0.61360586  0.38418394  0.22942193  1.0
  S  S7  1  0.61581606  0.38639414  0.77057807  1.0
  S  S8  1  0.15476201  0.38418394  0.77057807  1.0
  S  S9  1  0.61581606  0.84523799  0.22942193  1.0
  S  S10  1  0.13639414  0.86581606  0.27057807  1.0
  S  S11  1  0.13418394  0.40476201  0.27057807  1.0
  S  S12  1  0.59523799  0.86581606  0.72942193  1.0
  S  S13  1  0.13418394  0.86360586  0.72942193  1.0

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