YbNi4Au

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1024977 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

YbNi4Au

MP-ID

mp-1024977

Elements

Sites

Density

12.5232

g/cm³

Volume

80.19

Å³

Cell a

4.8404

Cell b

4.8404

Cell c

4.8404

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

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 10)

2θ	d (Å)	I	hkl
22.50	3.9522	20.4	(1,1,1)
37.15	2.4202	70.9	(2,1,1)
43.87	2.0640	100.0	(2,2,1)
45.92	1.9761	12.7	(2,2,2)
53.55	1.7113	1.3	(2,2,0)
58.80	1.5704	5.3	(3,2,2)
66.97	1.3973	25.8	(3,3,2)
71.63	1.3174	30.3	(3,3,3)
79.15	1.2101	22.0	(4,2,2)
83.56	1.1571	4.5	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.40126

eV/atom

Energy/atom

-22.90813

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.9081

eV/atom

Volume/atom

13.37

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

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

3.1599

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.971%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4179

smaller = more stable mixing

VEC

10.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.556

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmuvv aaadsroz aaaeuikd aaafxiao aaahbbbd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024977

Reference Citation

The crystal structure and related material properties of YbNi4Au were obtained from the Materials Project database (MP-ID: mp-1024977, 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_YbNi4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84040801
_cell_length_b   4.84040801
_cell_length_c   4.84040801
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbNi4Au
_chemical_formula_sum   'Yb1 Ni4 Au1'
_cell_volume   80.19197577
_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  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni1  1  0.62558142  0.62558142  0.62558142  1.0
  Ni  Ni2  1  0.62558142  0.62558142  0.12325573  1.0
  Ni  Ni3  1  0.62558142  0.12325573  0.62558142  1.0
  Ni  Ni4  1  0.12325573  0.62558142  0.62558142  1.0
  Au  Au5  1  0.00000000  0.00000000  0.00000000  1.0

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