Basic Information
Formula
NiAuO2
MP-ID
mp-997095
Elements
3
Sites
8
Density
10.4730
g/cm³
Volume
91.22
ų
Cell a
2.9543
Å
Cell b
2.9543
Å
Cell c
12.0681
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 |
|---|---|---|---|
| 14.68 | 6.0340 | 48.3 | (0,0,0,2) |
| 29.61 | 3.0170 | 48.9 | (0,0,0,4) |
| 35.07 | 2.5585 | 3.9 | (1,0,-1,0) |
| 35.88 | 2.5029 | 100.0 | (1,0,-1,1) |
| 38.21 | 2.3555 | 59.3 | (1,0,-1,2) |
| 41.84 | 2.1589 | 26.6 | (1,0,-1,3) |
| 41.84 | 2.1589 | 13.3 | (1,-1,0,3) |
| 45.07 | 2.0113 | 7.0 | (0,0,0,6) |
| 46.54 | 1.9513 | 1.2 | (1,0,-1,4) |
| 52.09 | 1.7557 | 34.7 | (1,0,-1,5) |
| 58.36 | 1.5812 | 21.9 | (1,0,-1,6) |
| 61.47 | 1.5085 | 6.2 | (0,0,0,8) |
| 62.92 | 1.4772 | 23.5 | (2,-1,-1,0) |
| 65.00 | 1.4348 | 2.7 | (1,1,-2,2) |
| 65.00 | 1.4348 | 5.4 | (2,-1,-1,2) |
| 65.26 | 1.4297 | 17.0 | (1,0,-1,7) |
| 71.05 | 1.3267 | 8.3 | (1,1,-2,4) |
| 71.05 | 1.3267 | 16.6 | (2,-1,-1,4) |
| 74.60 | 1.2721 | 11.8 | (2,0,-2,1) |
| 76.05 | 1.2515 | 7.9 | (2,0,-2,2) |
| 78.45 | 1.2191 | 4.9 | (2,0,-2,3) |
| 78.45 | 1.2191 | 2.4 | (2,-2,0,3) |
| 80.71 | 1.1906 | 2.6 | (1,1,-2,6) |
| 80.71 | 1.1906 | 5.2 | (2,-1,-1,6) |
Energy Properties
Formation Energy/atom
-0.82776
eV/atom
Energy/atom
-5.56524
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.4273
eV/atom
Volume/atom
11.40
ų
c/a Ratio
4.0849
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.9830
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.021740
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-997095
Reference Citation
The crystal structure and related material properties of NiAuO2 were obtained from the Materials Project database (MP-ID: mp-997095, 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 2.95432880
_cell_length_b 2.95432880
_cell_length_c 12.06804777
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999650
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiAuO2
_chemical_formula_sum 'Ni2 Au2 O4'
_cell_volume 91.21900381
_cell_formula_units_Z 2
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 -0.00000000 0.00000000 0.00000000 1.0
Ni Ni1 1 -0.00000000 0.00000000 0.50000000 1.0
Au Au2 1 0.33333300 0.66666700 0.24998166 1.0
Au Au3 1 0.66666700 0.33333300 0.75001834 1.0
O O4 1 0.66666700 0.33333300 0.58152515 1.0
O O5 1 0.33333300 0.66666700 0.41847385 1.0
O O6 1 0.66666700 0.33333300 0.91856232 1.0
O O7 1 0.33333300 0.66666700 0.08143868 1.0
