Ca(CrS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045351 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Ca(CrS2)2

MP-ID

mp-1045351

Elements

Sites

Density

3.1797

g/cm³

Volume

284.44

Å³

Cell a

7.3763

Cell b

7.3763

Cell c

7.3763

α Angle

120.47

β Angle

119.21

γ Angle

90.29

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
14.60	6.0654	20.8	(0,1,-1)
14.79	5.9892	1.1	(1,0,-1)
17.04	5.2027	1.1	(1,1,-1)
23.84	3.7323	13.8	(1,-1,1)
24.13	3.6878	29.1	(2,0,-1)
24.31	3.6620	5.4	(1,-1,-1)
28.17	3.1676	50.7	(1,-2,1)
28.37	3.1455	24.0	(1,2,-2)
28.47	3.1350	58.1	(2,-1,-1)
28.47	3.1347	30.9	(2,1,-2)
29.45	3.0327	3.2	(0,2,-2)
29.84	2.9946	4.1	(2,0,-2)
34.31	2.6140	62.7	(2,-2,0)
34.48	2.6014	29.4	(2,2,-2)
37.47	2.4004	2.0	(0,3,-2)
42.10	2.1462	7.7	(1,-3,2)
42.35	2.1341	1.9	(1,3,-3)
42.63	2.1207	4.4	(3,1,-3)
42.67	2.1192	7.2	(3,-1,-2)
44.83	2.0218	1.8	(0,3,-3)
44.90	2.0190	31.5	(2,-3,1)
45.23	2.0048	5.4	(3,-2,-1)
45.23	2.0046	17.2	(2,3,-3)
45.30	2.0018	1.9	(3,2,-3)

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Energy Properties

Formation Energy/atom

-1.15409

eV/atom

Energy/atom

-6.56285

eV/atom

Energy above Hull

0.2410

eV/atom

Uncorrected Energy

-6.2754

eV/atom

Volume/atom

20.32

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.042190

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

0.1881

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.816%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5998

smaller = more stable mixing

VEC

5.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.421

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.402

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (3)

aaachmlk aaadukxm aaaeftrv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045351

Reference Citation

The crystal structure and related material properties of Ca(CrS2)2 were obtained from the Materials Project database (MP-ID: mp-1045351, 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_Ca(CrS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37625196
_cell_length_b   7.37625196
_cell_length_c   7.37625196
_cell_angle_alpha   120.46737656
_cell_angle_beta   119.20530513
_cell_angle_gamma   90.28715829
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(CrS2)2
_chemical_formula_sum   'Ca2 Cr4 S8'
_cell_volume   284.44209098
_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
  Ca  Ca0  1  0.50000000  0.50000000  0.00000000  1.0
  Ca  Ca1  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr2  1  0.87747900  0.12747900  0.75000000  1.0
  Cr  Cr3  1  0.12252100  0.87252100  0.25000000  1.0
  Cr  Cr4  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr5  1  0.50000000  0.00000000  0.00000000  1.0
  S  S6  1  0.28779700  0.76319000  0.52460700  1.0
  S  S7  1  0.73858300  0.76319000  0.97539300  1.0
  S  S8  1  0.26595900  0.78343400  0.01747600  1.0
  S  S9  1  0.71220300  0.23681000  0.47539300  1.0
  S  S10  1  0.73404100  0.75151700  0.51747600  1.0
  S  S11  1  0.26141700  0.23681000  0.02460700  1.0
  S  S12  1  0.26595900  0.24848300  0.48252400  1.0
  S  S13  1  0.73404100  0.21656600  0.98252400  1.0

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