Basic Information
Formula
MnAuO2
MP-ID
mp-997163
Elements
3
Sites
4
Density
8.8463
g/cm³
Volume
53.29
ų
Cell a
6.4194
Å
Cell b
6.4194
Å
Cell c
6.4194
Å
α Angle
28.52
°
β Angle
28.52
°
γ Angle
28.52
°
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 |
|---|---|---|---|
| 14.39 | 6.1544 | 52.4 | (1,1,1) |
| 29.02 | 3.0772 | 42.6 | (2,2,2) |
| 33.07 | 2.7088 | 45.2 | (1,0,0) |
| 34.15 | 2.6254 | 100.0 | (1,1,0) |
| 38.21 | 2.3552 | 36.4 | (2,1,1) |
| 38.21 | 2.3552 | 18.2 | (1,1,2) |
| 41.03 | 2.1996 | 11.7 | (2,2,1) |
| 44.15 | 2.0515 | 7.4 | (3,3,3) |
| 47.88 | 1.8997 | 13.1 | (3,2,2) |
| 51.81 | 1.7647 | 34.6 | (3,3,2) |
| 58.37 | 1.5810 | 24.8 | (1,0,-1) |
| 60.14 | 1.5386 | 5.5 | (4,4,4) |
| 60.46 | 1.5313 | 10.3 | (2,1,0) |
| 60.48 | 1.5309 | 14.1 | (4,3,3) |
| 60.48 | 1.5309 | 7.0 | (3,3,4) |
| 65.19 | 1.4310 | 1.8 | (4,4,3) |
| 65.19 | 1.4310 | 3.5 | (4,3,4) |
| 66.49 | 1.4063 | 8.3 | (3,2,1) |
| 66.49 | 1.4063 | 16.6 | (3,1,2) |
| 68.75 | 1.3655 | 5.5 | (1,1,-1) |
| 69.39 | 1.3544 | 12.5 | (2,0,0) |
| 71.93 | 1.3127 | 9.0 | (2,2,0) |
| 73.81 | 1.2838 | 2.7 | (3,1,1) |
| 75.39 | 1.2608 | 1.7 | (5,4,4) |
Energy Properties
Formation Energy/atom
-1.35395
eV/atom
Energy/atom
-6.93690
eV/atom
Energy above Hull
0.0212
eV/atom
Uncorrected Energy
-6.1764
eV/atom
Volume/atom
13.32
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
4.0000
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.075060
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
1.2307
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.105%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7804
smaller = more stable mixing
VEC
6.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.207
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-997163
Reference Citation
The crystal structure and related material properties of MnAuO2 were obtained from the Materials Project database (MP-ID: mp-997163, 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_MnAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41941943
_cell_length_b 6.41941943
_cell_length_c 6.41941913
_cell_angle_alpha 28.51614906
_cell_angle_beta 28.51614906
_cell_angle_gamma 28.51614811
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAuO2
_chemical_formula_sum 'Mn1 Au1 O2'
_cell_volume 53.29144633
_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
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1.0
Au Au1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.11186400 0.11186400 0.11186400 1.0
O O3 1 0.88813600 0.88813600 0.88813600 1.0
