Y(CuS)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018642 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Y(CuS)2

MP-ID

mp-1018642

Elements

Sites

Density

5.4291

g/cm³

Volume

85.68

Å³

Cell a

3.9274

Cell b

3.9274

Cell c

6.4141

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 23)

2θ	d (Å)	I	hkl
27.82	3.2071	1.1	(0,0,0,2)
29.73	3.0049	100.0	(1,0,-1,1)
38.59	2.3334	81.4	(1,0,-1,2)
42.27	2.1380	19.9	(0,0,0,3)
46.23	1.9637	42.3	(2,-1,-1,0)
46.23	1.9637	21.1	(1,1,-2,0)
50.41	1.8101	5.8	(1,0,-1,3)
55.94	1.6438	16.0	(2,0,-2,1)
61.74	1.5025	19.0	(2,0,-2,2)
64.22	1.4504	8.5	(1,0,-1,4)
64.42	1.4463	21.1	(2,-1,-1,3)
64.42	1.4463	10.6	(1,1,-2,3)
70.79	1.3309	1.3	(2,0,-2,3)
75.41	1.2605	12.5	(3,-1,-2,1)
76.73	1.2420	1.1	(2,-1,-1,4)
79.92	1.2003	11.4	(1,0,-1,5)
80.49	1.1933	11.4	(3,-1,-2,2)
80.49	1.1933	5.7	(2,1,-3,2)
82.72	1.1667	1.3	(2,-2,0,4)
82.72	1.1667	2.6	(2,0,-2,4)
85.68	1.1337	3.3	(3,-3,0,0)
85.68	1.1337	6.5	(3,0,-3,0)
88.81	1.1017	1.5	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.97634

eV/atom

Energy/atom

-12.59140

eV/atom

Energy above Hull

0.2968

eV/atom

Uncorrected Energy

-5.3886

eV/atom

Volume/atom

17.14

Å³

c/a Ratio

1.6332

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0038

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.1670

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.899%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5089

smaller = more stable mixing

VEC

7.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-55.579

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.382

Family

Cu-rich Multi-Component

Matrix Element

Cu · 0.400

Related Tasks

Related computation task IDs (5)

aaadmfgy aaadwets aaaefkpt aaaeslsw aaafciht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018642

Reference Citation

The crystal structure and related material properties of Y(CuS)2 were obtained from the Materials Project database (MP-ID: mp-1018642, 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(CuS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92740432
_cell_length_b   3.92740432
_cell_length_c   6.41411200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000533
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y(CuS)2
_chemical_formula_sum   'Y1 Cu2 S2'
_cell_volume   85.67978610
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.66666700  0.33333300  0.65836100  1.0
  Cu  Cu2  1  0.33333300  0.66666700  0.34163900  1.0
  S  S3  1  0.66666700  0.33333300  0.26739400  1.0
  S  S4  1  0.33333300  0.66666700  0.73260600  1.0

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