Basic Information
Formula
MgAuO2
MP-ID
mp-997032
Elements
3
Sites
8
Density
8.3833
g/cm³
Volume
100.33
ų
Cell a
6.3501
Å
Cell b
6.3501
Å
Cell c
3.0824
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
126.17
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 15.65 | 5.6624 | 100.0 | (1,-1,0) |
| 28.97 | 3.0824 | 28.3 | (0,0,1) |
| 31.12 | 2.8743 | 34.1 | (1,1,0) |
| 31.60 | 2.8312 | 33.0 | (2,-2,0) |
| 33.09 | 2.7073 | 60.5 | (1,-1,1) |
| 35.01 | 2.5630 | 53.6 | (2,0,0) |
| 43.03 | 2.1022 | 33.5 | (1,1,1) |
| 43.40 | 2.0851 | 23.1 | (2,-2,1) |
| 44.94 | 2.0170 | 14.8 | (3,-1,0) |
| 46.06 | 1.9707 | 28.7 | (2,0,1) |
| 48.21 | 1.8875 | 7.8 | (3,-3,0) |
| 54.36 | 1.6878 | 38.1 | (3,-1,1) |
| 57.23 | 1.6097 | 16.2 | (3,-3,1) |
| 58.50 | 1.5777 | 14.3 | (4,-2,0) |
| 60.03 | 1.5412 | 7.8 | (0,0,2) |
| 62.45 | 1.4871 | 6.2 | (1,-1,2) |
| 64.88 | 1.4372 | 6.2 | (2,2,0) |
| 65.99 | 1.4156 | 4.7 | (4,-4,0) |
| 66.59 | 1.4044 | 12.8 | (4,-2,1) |
| 67.21 | 1.3930 | 5.0 | (3,1,0) |
| 69.16 | 1.3583 | 6.6 | (1,1,2) |
| 69.43 | 1.3536 | 7.3 | (2,-2,2) |
| 71.42 | 1.3208 | 14.1 | (2,0,2) |
| 72.58 | 1.3025 | 4.5 | (2,2,1) |
Energy Properties
Formation Energy/atom
-1.67321
eV/atom
Energy/atom
-5.37328
eV/atom
Energy above Hull
0.0367
eV/atom
Uncorrected Energy
-5.0298
eV/atom
Volume/atom
12.54
ų
c/a Ratio
0.4854
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.3948
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
43.723%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8735
smaller = more stable mixing
VEC
5.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.972
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-997032
Reference Citation
The crystal structure and related material properties of MgAuO2 were obtained from the Materials Project database (MP-ID: mp-997032, 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_MgAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35011110
_cell_length_b 6.35011110
_cell_length_c 3.08238900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 126.17366592
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAuO2
_chemical_formula_sum 'Mg2 Au2 O4'
_cell_volume 100.33403784
_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
Mg Mg0 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1.0
Au Au2 1 0.00000000 0.00000000 0.00000000 1.0
Au Au3 1 0.50000000 0.50000000 0.00000000 1.0
O O4 1 0.11861100 0.88138900 0.50000000 1.0
O O5 1 0.31241900 0.68758100 0.00000000 1.0
O O6 1 0.88138900 0.11861100 0.50000000 1.0
O O7 1 0.68758100 0.31241900 0.00000000 1.0
