YInCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080624 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

YInCu

MP-ID

mp-1080624

Elements

Sites

Density

7.0553

g/cm³

Volume

188.72

Å³

Cell a

7.4299

Cell b

7.4299

Cell c

3.9474

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
13.76	6.4345	6.8	(1,0,-1,0)
22.52	3.9474	6.6	(0,0,0,1)
23.95	3.7149	3.3	(2,-1,-1,0)
26.49	3.3647	1.6	(1,0,-1,1)
27.73	3.2172	1.5	(2,0,-2,0)
33.11	2.7053	42.1	(1,1,-2,1)
33.11	2.7053	84.3	(2,-1,-1,1)
36.01	2.4939	100.0	(2,0,-2,1)
36.96	2.4320	74.3	(3,-1,-2,0)
42.13	2.1448	37.0	(3,0,-3,0)
43.72	2.0706	39.4	(3,-1,-2,1)
45.98	1.9737	31.7	(0,0,0,2)
48.29	1.8846	1.2	(3,0,-3,1)
49.04	1.8575	1.9	(4,-2,-2,0)
51.19	1.7846	9.4	(4,-1,-3,0)
54.61	1.6807	2.9	(4,-2,-2,1)
56.60	1.6261	14.8	(4,-1,-3,1)
57.27	1.6086	7.4	(4,0,-4,0)
60.40	1.5325	34.0	(3,-1,-2,2)
62.33	1.4897	6.3	(4,0,-4,1)
62.97	1.4762	5.0	(5,-2,-3,0)
64.12	1.4524	19.9	(3,0,-3,2)
66.60	1.4041	6.0	(5,-1,-4,0)
67.78	1.3827	12.2	(3,2,-5,1)

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Energy Properties

Formation Energy/atom

-0.50188

eV/atom

Energy/atom

-18.41488

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.4149

eV/atom

Volume/atom

20.97

Å³

c/a Ratio

0.5313

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.5389

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.955%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2963

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.263

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Y-rich Multi-Component

Matrix Element

Y · 0.333

Related Tasks

Related computation task IDs (5)

aaadndol aaadsbqc aaaemsww aaaeubjr aaafcsfv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080624

Reference Citation

The crystal structure and related material properties of YInCu were obtained from the Materials Project database (MP-ID: mp-1080624, 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_YInCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42988163
_cell_length_b   7.42988163
_cell_length_c   3.94742332
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999600
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YInCu
_chemical_formula_sum   'Y3 In3 Cu3'
_cell_volume   188.71574738
_cell_formula_units_Z   3
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  0.40960928  0.00000000  0.50000000  1.0
  Y  Y1  1  0.00000000  0.40960928  0.50000000  1.0
  Y  Y2  1  0.59039072  0.59039072  0.50000000  1.0
  In  In3  1  0.74649886  0.00000000  -0.00000000  1.0
  In  In4  1  0.00000000  0.74649886  0.00000000  1.0
  In  In5  1  0.25350114  0.25350114  -0.00000000  1.0
  Cu  Cu6  1  0.33333300  0.66666700  0.00000000  1.0
  Cu  Cu7  1  0.66666700  0.33333300  0.00000000  1.0
  Cu  Cu8  1  -0.00000000  0.00000000  0.50000000  1.0

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