Basic Information
Formula
CrAuO2
MP-ID
mp-997159
Elements
3
Sites
8
Density
9.6848
g/cm³
Volume
96.35
ų
Cell a
3.0161
Å
Cell b
3.0161
Å
Cell c
12.2295
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
No
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 |
|---|---|---|---|
| 14.49 | 6.1148 | 83.9 | (0,0,0,2) |
| 29.21 | 3.0574 | 66.3 | (0,0,0,4) |
| 34.33 | 2.6120 | 8.8 | (1,0,-1,0) |
| 35.13 | 2.5544 | 50.0 | (1,-1,0,1) |
| 35.13 | 2.5544 | 100.0 | (1,0,-1,1) |
| 37.44 | 2.4021 | 25.3 | (1,-1,0,2) |
| 37.44 | 2.4021 | 50.7 | (1,0,-1,2) |
| 41.04 | 2.1993 | 19.9 | (1,-1,0,3) |
| 41.04 | 2.1993 | 39.8 | (1,0,-1,3) |
| 44.45 | 2.0383 | 11.9 | (0,0,0,6) |
| 45.68 | 1.9860 | 1.2 | (1,-1,0,4) |
| 45.68 | 1.9860 | 2.4 | (1,0,-1,4) |
| 51.16 | 1.7854 | 52.6 | (1,0,-1,5) |
| 57.34 | 1.6069 | 28.4 | (1,0,-1,6) |
| 60.57 | 1.5287 | 8.2 | (0,0,0,8) |
| 61.49 | 1.5081 | 21.8 | (2,-1,-1,0) |
| 61.49 | 1.5081 | 10.9 | (1,1,-2,0) |
| 63.54 | 1.4642 | 9.9 | (2,-1,-1,2) |
| 63.54 | 1.4642 | 4.9 | (1,1,-2,2) |
| 64.13 | 1.4522 | 8.4 | (1,-1,0,7) |
| 64.13 | 1.4522 | 16.7 | (1,0,-1,7) |
| 69.50 | 1.3525 | 22.8 | (2,-1,-1,4) |
| 69.50 | 1.3525 | 11.4 | (1,1,-2,4) |
| 72.83 | 1.2986 | 5.9 | (2,-2,0,1) |
Energy Properties
Formation Energy/atom
-1.62248
eV/atom
Energy/atom
-7.32819
eV/atom
Energy above Hull
0.0003
eV/atom
Uncorrected Energy
-20.9950
eV/atom
Volume/atom
12.04
ų
c/a Ratio
4.0547
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.062280
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
2.3863
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.203%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7387
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.284
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-997159
Reference Citation
The crystal structure and related material properties of CrAuO2 were obtained from the Materials Project database (MP-ID: mp-997159, 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_CrAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01611137
_cell_length_b 3.01611137
_cell_length_c 12.22951187
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001384
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrAuO2
_chemical_formula_sum 'Cr2 Au2 O4'
_cell_volume 96.34616710
_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
Cr Cr0 1 -0.00000000 0.00000000 -0.00000000 1.0
Cr Cr1 1 -0.00000000 0.00000000 0.50000000 1.0
Au Au2 1 0.33333300 0.66666700 0.25000000 1.0
Au Au3 1 0.66666700 0.33333300 0.75000000 1.0
O O4 1 0.66666700 0.33333300 0.58005152 1.0
O O5 1 0.66666700 0.33333300 0.91994848 1.0
O O6 1 0.33333300 0.66666700 0.41994848 1.0
O O7 1 0.33333300 0.66666700 0.08005152 1.0
