Y(CoS2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045396 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

Y(CoS2)2

MP-ID

mp-1045396

Elements

Sites

Density

4.2733

g/cm³

Volume

260.38

Å³

Cell a

7.2139

Cell b

7.2139

Cell c

7.2139

α Angle

121.22

β Angle

121.22

γ Angle

87.90

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
15.14	5.8506	13.8	(1,0,-1)
24.70	3.6045	57.8	(2,0,-1)
25.15	3.5403	26.4	(1,-1,1)
28.70	3.1104	46.1	(2,1,-2)
29.49	3.0289	100.0	(2,-1,-1)
34.54	2.5967	11.2	(2,2,-2)
35.87	2.5034	22.8	(2,-2,0)
38.53	2.3367	6.1	(3,0,-2)
39.14	2.3016	2.1	(2,-1,-2)
43.21	2.0939	8.5	(3,1,-3)
44.04	2.0562	15.3	(3,-1,-2)
45.50	1.9934	34.5	(3,2,-3)
46.57	1.9502	3.2	(3,0,-3)
47.10	1.9296	59.0	(3,-2,-1)
50.65	1.8023	67.8	(4,0,-2)
51.64	1.7702	33.5	(2,-2,2)
54.08	1.6958	1.5	(4,0,-3)
56.22	1.6361	2.3	(3,3,-4)
58.05	1.5889	2.0	(4,-2,-1)
58.28	1.5833	2.3	(3,-3,1)
59.26	1.5594	8.9	(4,1,-4)
59.43	1.5552	1.4	(4,2,-4)
60.15	1.5385	13.4	(4,-1,-3)
61.20	1.5145	1.2	(4,-2,-2)

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Energy Properties

Formation Energy/atom

-0.96862

eV/atom

Energy/atom

-6.30084

eV/atom

Energy above Hull

0.3318

eV/atom

Uncorrected Energy

-6.0134

eV/atom

Volume/atom

18.60

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9235

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007390

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

0.2429

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.782%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4988

smaller = more stable mixing

VEC

6.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.187

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.362

Family

S-rich Multi-Component

Matrix Element

S · 0.571

Related Tasks

Related computation task IDs (3)

aaachmms aaadayxu aaadumdp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045396

Reference Citation

The crystal structure and related material properties of Y(CoS2)2 were obtained from the Materials Project database (MP-ID: mp-1045396, 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(CoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21388500
_cell_length_b   7.21388500
_cell_length_c   7.21388500
_cell_angle_alpha   121.21801752
_cell_angle_beta   121.21801752
_cell_angle_gamma   87.90296859
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y(CoS2)2
_chemical_formula_sum   'Y2 Co4 S8'
_cell_volume   260.37952924
_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
  Co  Co2  1  0.37500000  0.12500000  0.25000000  1.0
  Co  Co3  1  0.87500000  0.12500000  0.25000000  1.0
  Co  Co4  1  0.87500000  0.62500000  0.75000000  1.0
  Co  Co5  1  0.87500000  0.12500000  0.75000000  1.0
  S  S6  1  0.69110200  0.90050000  0.79060100  1.0
  S  S7  1  0.09950000  0.89010100  0.79060100  1.0
  S  S8  1  0.09950000  0.30889800  0.20939900  1.0
  S  S9  1  0.05889800  0.34950000  0.70939900  1.0
  S  S10  1  0.64010100  0.34950000  0.29060100  1.0
  S  S11  1  0.65050000  0.35989900  0.70939900  1.0
  S  S12  1  0.10989900  0.90050000  0.20939900  1.0
  S  S13  1  0.65050000  0.94110200  0.29060100  1.0

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