Li6CrS4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-753966 · Space group: P4_2/nmc (#137)

Materials Project API

Basic Information

Formula

Li6CrS4

MP-ID

mp-753966

Elements

Sites

Density

1.9624

g/cm³

Volume

375.55

Å³

Cell a

8.1632

Cell b

8.1632

Cell c

5.6356

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/nmc

Point Group

4/mmm

Crystal System

Tetragonal

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
15.35	5.7723	14.7	(1,1,0)
19.14	4.6378	71.9	(1,0,1)
21.77	4.0816	10.7	(2,0,0)
26.97	3.3057	100.0	(2,0,1)
29.15	3.0640	12.3	(2,1,1)
30.98	2.8861	5.2	(2,2,0)
33.65	2.6636	4.1	(1,0,2)
34.75	2.5814	7.5	(3,1,0)
35.45	2.5322	7.9	(1,1,2)
36.67	2.4504	19.8	(3,0,1)
38.84	2.3189	3.9	(2,0,2)
40.44	2.2306	6.7	(2,1,2)
43.06	2.1009	2.5	(3,2,1)
44.39	2.0408	31.2	(4,0,0)
44.96	2.0162	47.1	(2,2,2)
47.24	1.9241	3.0	(3,3,0)
47.78	1.9034	3.2	(3,1,2)
48.75	1.8680	10.1	(4,1,1)
49.96	1.8254	2.2	(4,2,0)
51.80	1.7649	4.5	(3,2,2)
52.71	1.7365	24.0	(4,2,1)
53.71	1.7065	4.4	(2,0,3)
54.97	1.6704	18.0	(2,1,3)
56.83	1.6200	1.4	(4,1,2)

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Energy Properties

Formation Energy/atom

-1.29890

eV/atom

Energy/atom

-4.72219

eV/atom

Energy above Hull

0.0982

eV/atom

Uncorrected Energy

-4.5393

eV/atom

Volume/atom

17.07

Å³

c/a Ratio

0.6904

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9993

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.545

Element Family

Alkali-AlkEarth

Solute Fraction

0.455

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

0.0397

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.366%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7474

smaller = more stable mixing

VEC

3.273

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-112.542

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.437

Family

Li-rich Multi-Component

Matrix Element

Li · 0.545

Related Tasks

Related computation task IDs (2)

aaabzfoi aaaeaonr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-753966

Reference Citation

The crystal structure and related material properties of Li6CrS4 were obtained from the Materials Project database (MP-ID: mp-753966, 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_Li6CrS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.16322700
_cell_length_b   8.16322700
_cell_length_c   5.63560300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6CrS4
_chemical_formula_sum   'Li12 Cr2 S8'
_cell_volume   375.54686281
_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  0.27659600  0.27659600  0.50000000  1.0
  Li  Li1  1  0.72340400  0.27659600  0.50000000  1.0
  Li  Li2  1  0.00000000  0.50000000  0.44878900  1.0
  Li  Li3  1  0.00000000  0.50000000  0.94878900  1.0
  Li  Li4  1  0.27659600  0.72340400  0.50000000  1.0
  Li  Li5  1  0.72340400  0.72340400  0.50000000  1.0
  Li  Li6  1  0.77659600  0.77659600  0.00000000  1.0
  Li  Li7  1  0.22340400  0.77659600  0.00000000  1.0
  Li  Li8  1  0.50000000  0.00000000  0.05121100  1.0
  Li  Li9  1  0.50000000  0.00000000  0.55121100  1.0
  Li  Li10  1  0.77659600  0.22340400  0.00000000  1.0
  Li  Li11  1  0.22340400  0.22340400  0.00000000  1.0
  Cr  Cr12  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr13  1  0.00000000  0.00000000  0.50000000  1.0
  S  S14  1  0.00000000  0.25949500  0.70000000  1.0
  S  S15  1  0.75949500  0.50000000  0.20000000  1.0
  S  S16  1  0.24050500  0.50000000  0.20000000  1.0
  S  S17  1  0.00000000  0.74050500  0.70000000  1.0
  S  S18  1  0.50000000  0.75949500  0.80000000  1.0
  S  S19  1  0.74050500  0.00000000  0.30000000  1.0
  S  S20  1  0.25949500  0.00000000  0.30000000  1.0
  S  S21  1  0.50000000  0.24050500  0.80000000  1.0

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