Y2CuNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1093655 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Y2CuNi

MP-ID

mp-1093655

Elements

Sites

Density

0.5625

g/cm³

Volume

885.80

Å³

Cell a

10.8602

Cell b

10.8602

Cell c

10.8602

α Angle

123.79

β Angle

118.69

γ Angle

87.92

Space Group

Immm

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
9.79	9.0367	100.0	(1,0,0)
11.32	7.8175	36.7	(1,1,-1)
16.01	5.5369	17.1	(1,-1,1)
18.82	4.7155	23.5	(2,1,-1)
19.65	4.5184	21.2	(2,0,0)
22.75	3.9087	7.4	(2,2,-2)
24.78	3.5925	12.0	(2,-1,1)
27.94	3.1932	8.8	(3,1,-1)
29.66	3.0123	7.5	(3,0,0)
29.69	3.0093	7.5	(3,2,-2)
32.34	2.7685	3.0	(2,-2,2)
34.36	2.6096	5.1	(3,-1,1)
34.42	2.6058	2.5	(3,3,-3)
35.08	2.5581	2.0	(2,-2,-2)
36.51	2.4614	7.0	(1,-2,-2)
36.97	2.4312	3.4	(1,-3,-1)
37.70	2.3860	3.9	(4,1,-1)
38.17	2.3578	3.8	(4,2,-2)
38.78	2.3222	3.0	(1,-1,-3)
39.90	2.2592	3.3	(4,0,0)
40.10	2.2485	5.4	(0,3,1)
40.52	2.2261	5.2	(0,2,2)
41.17	2.1929	3.0	(3,-2,2)
41.23	2.1895	3.0	(4,3,-3)

Get direct link

Energy Properties

Formation Energy/atom

2.19439

eV/atom

Energy/atom

-3.53000

eV/atom

Energy above Hull

2.5183

eV/atom

Uncorrected Energy

-3.5300

eV/atom

Volume/atom

221.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.2792

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.5778

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.671%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3425

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Y-rich Multi-Component

Matrix Element

Y · 0.500

Related Tasks

Related computation task IDs (1)

aaaefhfq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1093655

Reference Citation

The crystal structure and related material properties of Y2CuNi were obtained from the Materials Project database (MP-ID: mp-1093655, 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_Y2CuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.86023962
_cell_length_b   10.86023962
_cell_length_c   10.86023962
_cell_angle_alpha   123.78999877
_cell_angle_beta   118.69480202
_cell_angle_gamma   87.92002298
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2CuNi
_chemical_formula_sum   'Y2 Cu1 Ni1'
_cell_volume   885.79702390
_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  0.22727500  0.22727500  1.0
  Y  Y1  1  0.00000000  0.77272500  0.77272500  1.0
  Cu  Cu2  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni3  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link