BiAuO2
弹性数据 ELAMP-ID: mp-997082 · Space group: P2_1/m (#11)
Basic Information
Formula
BiAuO2
MP-ID
mp-997082
Elements
3
Sites
8
Density
9.9865
g/cm³
Volume
145.64
ų
Cell a
3.6843
Å
Cell b
6.5506
Å
Cell c
6.7014
Å
α Angle
64.22
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 14.68 | 6.0346 | 5.9 | (0,0,1) |
| 15.80 | 5.6106 | 2.4 | (0,1,1) |
| 25.29 | 3.5217 | 8.6 | (0,1,-1) |
| 26.70 | 3.3386 | 1.6 | (0,1,2) |
| 27.28 | 3.2694 | 24.8 | (0,2,1) |
| 28.57 | 3.1249 | 9.3 | (1,1,0) |
| 28.99 | 3.0797 | 100.0 | (1,1,1) |
| 29.61 | 3.0173 | 44.3 | (0,0,2) |
| 30.30 | 2.9494 | 32.9 | (0,2,0) |
| 31.90 | 2.8053 | 17.5 | (0,2,2) |
| 35.25 | 2.5458 | 52.3 | (1,1,-1) |
| 36.31 | 2.4740 | 18.2 | (1,1,2) |
| 38.57 | 2.3344 | 10.4 | (1,0,2) |
| 39.12 | 2.3025 | 2.4 | (1,2,0) |
| 39.41 | 2.2865 | 4.2 | (0,2,-1) |
| 40.61 | 2.2218 | 5.6 | (0,1,3) |
| 41.94 | 2.1541 | 10.5 | (0,2,3) |
| 45.07 | 2.0115 | 1.2 | (0,0,3) |
| 46.17 | 1.9663 | 1.5 | (0,3,0) |
| 46.76 | 1.9428 | 1.2 | (1,2,-1) |
| 47.81 | 1.9026 | 15.2 | (1,1,3) |
| 48.74 | 1.8683 | 10.1 | (1,3,1) |
| 48.98 | 1.8596 | 4.3 | (1,2,3) |
| 49.48 | 1.8422 | 16.2 | (2,0,0) |
Energy Properties
Formation Energy/atom
-1.11798
eV/atom
Energy/atom
-5.38294
eV/atom
Energy above Hull
0.0385
eV/atom
Uncorrected Energy
-5.0394
eV/atom
Volume/atom
18.21
ų
c/a Ratio
1.8189
Electronic Properties
Metallic
Non-metal
Band Gap
1.083
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
59.145
GPa
GVRH
20.275
GPa
Young's Modulus E
54.587
GPa
Poisson Ratio ν
0.346
Pugh Ratio K/G
2.917
Vickers Hardness Est.
0.324
GPa
Ductility
Brittle
Anisotropy
2.023
Lame λ
45.628
GPa
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
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.0230
Homogeneous Poisson ν
0.3460
Debye Temperature
185.8
K
Sound Velocity
1,601.2
m/s
Homogeneity
0.3460
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997082
Reference Citation
The crystal structure and related material properties of BiAuO2 were obtained from the Materials Project database (MP-ID: mp-997082, 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_BiAuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68433000
_cell_length_b 6.55056000
_cell_length_c 6.70136999
_cell_angle_alpha 64.22452332
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiAuO2
_chemical_formula_sum 'Bi2 Au2 O4'
_cell_volume 145.64200973
_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
Bi Bi0 1 0.75000000 0.93642000 0.76553000 1.0
Bi Bi1 1 0.25000000 0.06358000 0.23447000 1.0
Au Au2 1 0.75000000 0.52778000 0.30664000 1.0
Au Au3 1 0.25000000 0.47222000 0.69336000 1.0
O O4 1 0.25000000 0.12595000 0.81106000 1.0
O O5 1 0.25000000 0.81578000 0.59275000 1.0
O O6 1 0.75000000 0.18422000 0.40725000 1.0
O O7 1 0.75000000 0.87405000 0.18894000 1.0
