YbCu4Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077341 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

YbCu4Ni

MP-ID

mp-1077341

Elements

Sites

Density

10.0217

g/cm³

Volume

80.51

Å³

Cell a

4.8469

Cell b

4.8469

Cell c

4.8469

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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 12)

2θ	d (Å)	I	hkl
22.47	3.9575	11.3	(1,1,1)
26.00	3.4273	11.9	(1,1,0)
37.10	2.4234	45.3	(2,1,1)
43.80	2.0667	100.0	(2,2,1)
45.86	1.9787	25.7	(2,2,2)
58.71	1.5725	3.3	(3,2,2)
60.39	1.5327	4.5	(2,1,-1)
66.87	1.3992	15.8	(3,3,2)
71.52	1.3192	29.5	(3,3,1)
79.02	1.2117	21.5	(4,2,2)
83.42	1.1586	2.4	(4,2,1)
84.88	1.1424	2.5	(4,1,1)

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Energy Properties

Formation Energy/atom

-0.18098

eV/atom

Energy/atom

-15.49736

eV/atom

Energy above Hull

0.0576

eV/atom

Uncorrected Energy

-15.4974

eV/atom

Volume/atom

13.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Cu · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

5.5835

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.224%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2989

smaller = more stable mixing

VEC

11.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.712

Family

Cu-based Alloy

Matrix Element

Cu · 0.667

Related Tasks

Related computation task IDs (5)

aaadmlcn aaadrddg aaaeukwy aaafjiis aaahazym

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077341

Reference Citation

The crystal structure and related material properties of YbCu4Ni were obtained from the Materials Project database (MP-ID: mp-1077341, 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

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Raw CIF Data

# generated using pymatgen
data_YbCu4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84687163
_cell_length_b   4.84687163
_cell_length_c   4.84687163
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbCu4Ni
_chemical_formula_sum   'Yb1 Cu4 Ni1'
_cell_volume   80.51365716
_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
  Yb  Yb0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.62407534  0.62407534  0.12777297  1.0
  Cu  Cu2  1  0.62407534  0.12777297  0.62407534  1.0
  Cu  Cu3  1  0.12777297  0.62407534  0.62407534  1.0
  Cu  Cu4  1  0.62407534  0.62407534  0.62407534  1.0
  Ni  Ni5  1  0.25000000  0.25000000  0.25000000  1.0

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