Y(CrS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045362 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

Y(CrS2)2

MP-ID

mp-1045362

Elements

Sites

Density

3.5894

g/cm³

Volume

297.15

Å³

Cell a

7.5579

Cell b

7.5579

Cell c

7.5579

α Angle

121.67

β Angle

121.67

γ Angle

87.13

Space Group

I4_1/amd

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
14.49	6.1124	3.4	(1,0,0)
23.57	3.7742	56.6	(1,1,0)
24.16	3.6831	25.3	(1,-1,1)
27.26	3.2712	43.0	(2,1,-1)
28.29	3.1547	100.0	(1,0,1)
29.22	3.0562	1.0	(2,0,0)
32.70	2.7382	10.9	(2,2,-2)
34.44	2.6043	22.1	(0,0,2)
36.75	2.4458	7.5	(2,1,0)
37.54	2.3959	2.0	(2,-1,1)
41.08	2.1975	10.1	(3,1,-1)
42.16	2.1435	17.8	(2,0,1)
43.08	2.0997	32.0	(3,2,-2)
44.47	2.0375	4.1	(3,0,0)
45.15	2.0084	49.4	(1,0,2)
48.22	1.8871	72.4	(2,2,0)
49.50	1.8415	35.7	(2,-2,2)
53.17	1.7227	3.4	(3,3,-2)
55.52	1.6550	2.9	(1,1,2)
55.81	1.6471	3.4	(1,-1,3)
56.28	1.6346	8.8	(4,1,-1)
57.42	1.6047	10.9	(3,0,1)
60.49	1.5305	1.4	(4,3,-3)
60.60	1.5281	4.4	(4,0,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.25458

eV/atom

Energy/atom

-7.30670

eV/atom

Energy above Hull

0.1790

eV/atom

Uncorrected Energy

-7.0193

eV/atom

Volume/atom

21.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9955

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047100

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

0.443

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (2)

aaachmlz aaadcjpm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045362

Reference Citation

The crystal structure and related material properties of Y(CrS2)2 were obtained from the Materials Project database (MP-ID: mp-1045362, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Y(CrS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55786521
_cell_length_b   7.55786521
_cell_length_c   7.55786521
_cell_angle_alpha   121.67098483
_cell_angle_beta   121.67098483
_cell_angle_gamma   87.12934350
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y(CrS2)2
_chemical_formula_sum   'Y2 Cr4 S8'
_cell_volume   297.15311808
_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  0.50000000  0.00000000  1.0
  Y  Y1  1  0.25000000  0.75000000  0.50000000  1.0
  Cr  Cr2  1  0.37500000  0.12500000  0.25000000  1.0
  Cr  Cr3  1  0.87500000  0.12500000  0.25000000  1.0
  Cr  Cr4  1  0.87500000  0.62500000  0.75000000  1.0
  Cr  Cr5  1  0.87500000  0.12500000  0.75000000  1.0
  S  S6  1  0.67483100  0.89692800  0.77790300  1.0
  S  S7  1  0.10307200  0.88097600  0.77790300  1.0
  S  S8  1  0.10307200  0.32516900  0.22209700  1.0
  S  S9  1  0.07516900  0.35307200  0.72209700  1.0
  S  S10  1  0.63097600  0.35307200  0.27790300  1.0
  S  S11  1  0.64692800  0.36902400  0.72209700  1.0
  S  S12  1  0.11902400  0.89692800  0.22209700  1.0
  S  S13  1  0.64692800  0.92483100  0.27790300  1.0

Get direct link