Basic Information
Formula
NiAuO2
MP-ID
mp-997167
Elements
3
Sites
4
Density
10.4712
g/cm³
Volume
45.62
ų
Cell a
2.9543
Å
Cell b
2.9543
Å
Cell c
6.2717
Å
α Angle
76.38
°
β Angle
76.38
°
γ Angle
60.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 14.68 | 6.0354 | 72.5 | (0,0,1) |
| 29.60 | 3.0177 | 73.5 | (0,0,2) |
| 35.43 | 2.5333 | 37.5 | (1,1,1) |
| 35.43 | 2.5333 | 18.8 | (1,0,0) |
| 36.50 | 2.4620 | 100.0 | (1,1,0) |
| 36.50 | 2.4620 | 50.0 | (1,0,1) |
| 40.50 | 2.2273 | 28.3 | (1,1,2) |
| 40.50 | 2.2273 | 28.3 | (0,1,-1) |
| 40.50 | 2.2273 | 28.3 | (1,0,-1) |
| 43.30 | 2.0896 | 14.5 | (1,0,2) |
| 45.06 | 2.0118 | 10.5 | (0,0,3) |
| 50.15 | 1.8190 | 11.4 | (1,1,3) |
| 50.15 | 1.8190 | 5.7 | (1,0,-2) |
| 54.10 | 1.6952 | 54.5 | (1,0,3) |
| 61.45 | 1.5088 | 9.3 | (0,0,4) |
| 62.88 | 1.4780 | 22.3 | (1,1,4) |
| 62.88 | 1.4780 | 11.2 | (1,0,-3) |
| 62.92 | 1.4771 | 11.7 | (1,2,1) |
| 62.92 | 1.4771 | 23.5 | (2,1,1) |
| 65.00 | 1.4348 | 4.1 | (1,2,2) |
| 65.00 | 1.4348 | 2.0 | (2,1,2) |
| 65.00 | 1.4348 | 6.1 | (1,-1,1) |
| 67.69 | 1.3843 | 2.3 | (1,0,4) |
| 67.69 | 1.3843 | 4.6 | (0,1,4) |
Energy Properties
Formation Energy/atom
-0.82629
eV/atom
Energy/atom
-5.56377
eV/atom
Energy above Hull
0.0015
eV/atom
Uncorrected Energy
-19.4258
eV/atom
Volume/atom
11.40
ų
c/a Ratio
2.1230
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.9908
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.021720
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
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
3.4303
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
38.835%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6470
smaller = more stable mixing
VEC
7.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997167
Reference Citation
The crystal structure and related material properties of NiAuO2 were obtained from the Materials Project database (MP-ID: mp-997167, 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_NiAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95426195
_cell_length_b 2.95426250
_cell_length_c 6.27173997
_cell_angle_alpha 76.37761674
_cell_angle_beta 76.37760538
_cell_angle_gamma 59.99998957
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAuO2
_chemical_formula_sum 'Ni1 Au1 O2'
_cell_volume 45.61749270
_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
Ni Ni0 1 0.50000000 0.50000000 0.50000000 1.0
Au Au1 1 -0.00000000 -0.00000000 0.00000000 1.0
O O2 1 0.88767167 0.88767167 0.33698599 1.0
O O3 1 0.11232833 0.11232833 0.66301401 1.0
