Y(CrS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045419 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

Y(CrS2)2

MP-ID

mp-1045419

Elements

Sites

Density

3.8329

g/cm³

Volume

278.27

Å³

Cell a

7.2943

Cell b

7.2943

Cell c

7.2943

α Angle

121.19

β Angle

116.62

γ Angle

91.95

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
14.49	6.1135	44.0	(0,1,-1)
15.14	5.8502	3.3	(1,0,-1)
17.49	5.0692	22.1	(1,1,-1)
23.21	3.8318	9.5	(1,-1,1)
24.86	3.5816	9.6	(1,-1,-1)
27.83	3.2054	5.0	(1,-2,1)
28.87	3.0922	5.3	(1,2,-2)
28.89	3.0903	5.7	(2,-1,-1)
29.22	3.0567	7.5	(0,2,-2)
29.22	3.0564	3.1	(2,1,-2)
30.56	2.9251	6.0	(2,0,-2)
34.27	2.6165	100.0	(2,-2,0)
35.42	2.5346	46.1	(2,2,-2)
37.65	2.3894	5.2	(0,3,-2)
38.46	2.3405	1.4	(3,0,-2)
38.73	2.3251	12.3	(3,-1,-1)
38.74	2.3241	1.9	(2,-1,-2)
42.78	2.1140	3.5	(1,3,-3)
43.75	2.0689	3.8	(3,1,-3)
44.47	2.0373	7.9	(2,-3,1)
46.32	1.9602	2.5	(2,3,-3)
46.57	1.9501	2.3	(3,0,-3)
47.45	1.9159	16.8	(2,-2,2)
50.11	1.8205	60.1	(4,0,-2)

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Energy Properties

Formation Energy/atom

-1.36824

eV/atom

Energy/atom

-7.42035

eV/atom

Energy above Hull

0.0654

eV/atom

Uncorrected Energy

-7.1329

eV/atom

Volume/atom

19.88

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.5626

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.045150

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

0.2368

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.784%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5450

smaller = more stable mixing

VEC

5.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.970

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.519

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (3)

aaachmoe aaaduygd aaadwxyz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045419

Reference Citation

The crystal structure and related material properties of Y(CrS2)2 were obtained from the Materials Project database (MP-ID: mp-1045419, 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_Y(CrS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.29428429
_cell_length_b   7.29428429
_cell_length_c   7.29428429
_cell_angle_alpha   121.18637700
_cell_angle_beta   116.62194572
_cell_angle_gamma   91.95272273
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y(CrS2)2
_chemical_formula_sum   'Y2 Cr4 S8'
_cell_volume   278.27061743
_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
  Y  Y0  1  0.50000000  0.00000000  0.50000000  1.0
  Y  Y1  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  0.73013300  0.26395000  0.46618300  1.0
  S  S7  1  0.74258000  0.72424700  0.48166700  1.0
  S  S8  1  0.29776600  0.26395000  0.03381700  1.0
  S  S9  1  0.25742000  0.73908700  0.98166700  1.0
  S  S10  1  0.70223300  0.73605000  0.96618300  1.0
  S  S11  1  0.25742000  0.27575300  0.51833300  1.0
  S  S12  1  0.74258000  0.26091300  0.01833300  1.0
  S  S13  1  0.26986700  0.73605000  0.53381700  1.0

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