CsAuO2
Elasticity Data ELAMP-ID: mp-997024 · Space group: Cmcm (#63)
Basic Information
Formula
CsAuO2
MP-ID
mp-997024
Elements
3
Sites
8
Density
6.0493
g/cm³
Volume
198.67
ų
Cell a
5.2295
Å
Cell b
6.0656
Å
Cell c
6.7871
Å
α Angle
90.00
°
β Angle
67.34
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
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 |
|---|---|---|---|
| 14.14 | 6.2633 | 29.1 | (0,0,1) |
| 18.38 | 4.8258 | 91.0 | (1,0,1) |
| 20.38 | 4.3572 | 15.9 | (0,1,1) |
| 23.56 | 3.7764 | 50.0 | (1,1,1) |
| 27.33 | 3.2630 | 100.0 | (1,0,2) |
| 28.50 | 3.1316 | 16.0 | (0,0,2) |
| 29.45 | 3.0328 | 39.7 | (0,2,0) |
| 31.12 | 2.8736 | 4.1 | (1,1,2) |
| 32.17 | 2.7827 | 14.5 | (0,1,2) |
| 32.81 | 2.7296 | 6.2 | (0,2,1) |
| 34.30 | 2.6147 | 40.6 | (2,0,1) |
| 34.94 | 2.5678 | 18.6 | (1,2,1) |
| 37.27 | 2.4129 | 6.1 | (2,0,2) |
| 40.22 | 2.2420 | 5.3 | (2,1,2) |
| 40.61 | 2.2214 | 83.5 | (1,2,2) |
| 41.45 | 2.1786 | 21.1 | (0,2,2) |
| 43.34 | 2.0878 | 10.5 | (0,0,3) |
| 45.18 | 2.0071 | 4.9 | (2,0,3) |
| 45.18 | 2.0071 | 4.9 | (2,0,-1) |
| 45.82 | 1.9803 | 24.5 | (2,2,1) |
| 45.97 | 1.9741 | 2.0 | (0,1,3) |
| 47.24 | 1.9241 | 1.5 | (0,3,1) |
| 47.73 | 1.9055 | 9.5 | (2,1,3) |
| 48.19 | 1.8882 | 2.3 | (2,2,2) |
Energy Properties
Formation Energy/atom
-1.13502
eV/atom
Energy/atom
-4.65447
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.8115
eV/atom
Volume/atom
24.83
ų
c/a Ratio
1.2979
Electronic Properties
Metallic
Non-metal
Band Gap
1.522
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
25.856
GPa
GVRH
10.800
GPa
Young's Modulus E
28.440
GPa
Poisson Ratio ν
0.317
Pugh Ratio K/G
2.394
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
5.166
Lame λ
18.656
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
5.1660
Homogeneous Poisson ν
0.3170
Debye Temperature
186.9
K
Sound Velocity
1,495.7
m/s
Homogeneity
0.3170
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997024
Reference Citation
The crystal structure and related material properties of CsAuO2 were obtained from the Materials Project database (MP-ID: mp-997024, 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_CsAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22945774
_cell_length_b 6.06557893
_cell_length_c 6.78714424
_cell_angle_alpha 90.00000000
_cell_angle_beta 67.34090141
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAuO2
_chemical_formula_sum 'Cs2 Au2 O4'
_cell_volume 198.66888702
_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
Cs Cs0 1 0.30866257 0.75000000 0.38267387 1.0
Cs Cs1 1 0.69133743 0.25000000 0.61732613 1.0
Au Au2 1 0.99764670 0.25000000 0.00470660 1.0
Au Au3 1 0.00235330 0.75000000 0.99529340 1.0
O O4 1 0.10575529 0.00462252 0.78848742 1.0
O O5 1 0.89424471 0.50462252 0.21151258 1.0
O O6 1 0.10575529 0.49537748 0.78848742 1.0
O O7 1 0.89424471 0.99537748 0.21151258 1.0
