Basic Information
Formula
ErNi4Au
MP-ID
mp-1025001
Elements
3
Sites
6
Density
12.2744
g/cm³
Volume
81.04
ų
Cell a
4.8573
Å
Cell b
4.8573
Å
Cell c
4.8573
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.42 | 3.9660 | 29.7 | (1,0,0) |
| 22.42 | 3.9660 | 29.7 | (0,1,0) |
| 22.42 | 3.9660 | 29.7 | (0,0,1) |
| 22.42 | 3.9659 | 29.7 | (1,1,1) |
| 25.94 | 3.4346 | 1.1 | (0,1,1) |
| 25.94 | 3.4346 | 1.1 | (1,0,1) |
| 25.94 | 3.4346 | 1.1 | (1,1,0) |
| 37.01 | 2.4287 | 70.1 | (1,-1,0) |
| 37.01 | 2.4287 | 70.1 | (1,0,-1) |
| 37.01 | 2.4287 | 70.1 | (0,1,-1) |
| 37.02 | 2.4286 | 70.1 | (2,1,1) |
| 37.02 | 2.4286 | 70.1 | (1,1,2) |
| 37.02 | 2.4286 | 70.1 | (1,2,1) |
| 43.70 | 2.0712 | 50.0 | (1,-1,-1) |
| 43.70 | 2.0712 | 50.0 | (1,-1,1) |
| 43.70 | 2.0712 | 50.0 | (1,1,-1) |
| 43.70 | 2.0712 | 50.0 | (2,0,1) |
| 43.70 | 2.0712 | 50.0 | (2,1,0) |
| 43.70 | 2.0712 | 100.0 | (0,2,1) |
| 43.70 | 2.0712 | 50.0 | (1,0,2) |
| 43.70 | 2.0712 | 50.0 | (1,2,0) |
| 43.71 | 2.0711 | 50.0 | (2,1,2) |
| 43.71 | 2.0711 | 100.0 | (2,2,1) |
| 45.76 | 1.9830 | 19.6 | (2,0,0) |
Energy Properties
Formation Energy/atom
-0.40452
eV/atom
Energy/atom
-5.56488
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.4569
eV/atom
Volume/atom
13.51
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.2120
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.002620
μB/ų
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
3.3983
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.971%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3754
smaller = more stable mixing
VEC
10.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.556
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025001
Reference Citation
The crystal structure and related material properties of ErNi4Au were obtained from the Materials Project database (MP-ID: mp-1025001, 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_ErNi4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85725435
_cell_length_b 4.85725096
_cell_length_c 4.85725135
_cell_angle_alpha 60.00173113
_cell_angle_beta 60.00176450
_cell_angle_gamma 60.00178271
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErNi4Au
_chemical_formula_sum 'Er1 Ni4 Au1'
_cell_volume 81.03530896
_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
Er Er0 1 0.75000033 0.74999894 0.75000014 1.0
Ni Ni1 1 0.37425642 0.37425695 0.37425643 1.0
Ni Ni2 1 0.87722707 0.37425799 0.37425769 1.0
Ni Ni3 1 0.37425760 0.87722704 0.37425815 1.0
Ni Ni4 1 0.37425762 0.37425809 0.87722742 1.0
Au Au5 1 -0.00000005 0.00000098 0.00000017 1.0
