Yb4CuNi13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296687 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Yb4CuNi13

MP-ID

mp-3296687

Elements

Sites

Density

10.7006

g/cm³

Volume

235.68

Å³

Cell a

4.7975

Cell b

4.7975

Cell c

12.1439

α Angle

78.61

β Angle

78.61

γ Angle

60.00

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
7.48	11.8238	4.6	(0,0,1)
14.99	5.9119	1.4	(0,0,2)
21.53	4.1266	4.3	(1,0,0)
21.53	4.1266	8.7	(1,1,1)
22.56	3.9413	7.9	(0,0,3)
23.65	3.7623	1.9	(1,0,-1)
29.46	3.0318	1.1	(1,1,-2)
29.46	3.0318	2.2	(1,0,3)
30.24	2.9559	4.4	(0,0,4)
33.21	2.6977	22.9	(1,0,-3)
33.21	2.6977	45.8	(1,1,4)
35.23	2.5474	16.2	(1,1,-3)
35.23	2.5474	32.5	(1,0,4)
37.49	2.3988	25.4	(2,1,1)
37.49	2.3988	50.8	(1,2,1)
39.51	2.2807	1.5	(1,1,5)
41.76	2.1632	3.5	(1,1,-4)
41.76	2.1632	6.9	(1,0,5)
43.65	2.0738	34.5	(2,2,1)
43.65	2.0738	17.3	(0,2,1)
43.88	2.0633	7.8	(2,0,0)
43.88	2.0633	3.9	(0,2,0)
44.20	2.0491	25.0	(2,1,-2)
44.20	2.0491	100.0	(2,1,4)

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Energy Properties

Formation Energy/atom

-0.39005

eV/atom

Energy/atom

-17.76375

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.7638

eV/atom

Volume/atom

13.09

Å³

c/a Ratio

2.5313

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3268

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.722

Element Family

3d-TM

Solute Fraction

0.278

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7298

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.0679

J/mol·K

Ω Parameter

14.8133

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.568%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3365

smaller = more stable mixing

VEC

10.944

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.642

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6643

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.776

Family

Ni-based Alloy

Matrix Element

Ni · 0.722

Related Tasks

Related computation task IDs (1)

aaahfotr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296687

Reference Citation

The crystal structure and related material properties of Yb4CuNi13 were obtained from the Materials Project database (MP-ID: mp-3296687, 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_Yb4CuNi13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79750659
_cell_length_b   4.79750521
_cell_length_c   12.14387549
_cell_angle_alpha   78.60757248
_cell_angle_beta   78.60757753
_cell_angle_gamma   59.99998916
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb4CuNi13
_chemical_formula_sum   'Yb4 Cu1 Ni13'
_cell_volume   235.67734640
_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  0.94832725  0.94832725  0.15501926  1.0
  Yb  Yb1  1  0.05128119  0.05128119  0.84615544  1.0
  Yb  Yb2  1  0.85222344  0.85222344  0.44332768  1.0
  Yb  Yb3  1  0.14820504  0.14820504  0.55538489  1.0
  Cu  Cu4  1  0.72203016  0.72203016  0.83390952  1.0
  Ni  Ni5  1  0.50005260  0.50005260  0.49984319  1.0
  Ni  Ni6  1  0.27746574  0.27746574  0.16760379  1.0
  Ni  Ni7  1  0.61159444  0.61159444  0.16521567  1.0
  Ni  Ni8  1  0.38861191  0.38861191  0.83416428  1.0
  Ni  Ni9  1  0.00071545  0.49882017  0.00164420  1.0
  Ni  Ni10  1  0.49882017  0.00071545  0.00164420  1.0
  Ni  Ni11  1  0.49882017  0.49882017  0.00164420  1.0
  Ni  Ni12  1  0.38943509  0.38943509  0.33095282  1.0
  Ni  Ni13  1  0.89017701  0.38943509  0.33095282  1.0
  Ni  Ni14  1  0.38943509  0.89017701  0.33095282  1.0
  Ni  Ni15  1  0.61137085  0.61137085  0.66719575  1.0
  Ni  Ni16  1  0.11006354  0.61137085  0.66719575  1.0
  Ni  Ni17  1  0.61137085  0.11006354  0.66719575  1.0

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