AgBiO2
弹性数据 ELAMP-ID: mp-996965 · Space group: P6_3/mmc (#194)
Basic Information
Formula
AgBiO2
MP-ID
mp-996965
Elements
3
Sites
8
Density
7.6384
g/cm³
Volume
151.67
ų
Cell a
3.6848
Å
Cell b
3.6848
Å
Cell c
12.8986
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 |
|---|---|---|---|
| 13.73 | 6.4493 | 20.1 | (0,0,0,2) |
| 27.66 | 3.2247 | 31.1 | (0,0,0,4) |
| 27.96 | 3.1912 | 17.6 | (1,0,-1,0) |
| 28.82 | 3.0978 | 24.8 | (1,0,-1,1) |
| 31.27 | 2.8602 | 100.0 | (1,0,-1,2) |
| 35.02 | 2.5625 | 5.4 | (1,0,-1,3) |
| 39.74 | 2.2682 | 21.0 | (1,0,-1,4) |
| 45.20 | 2.0062 | 6.3 | (1,0,-1,5) |
| 49.47 | 1.8424 | 26.1 | (2,-1,-1,0) |
| 51.24 | 1.7829 | 30.0 | (1,0,-1,6) |
| 51.59 | 1.7716 | 4.8 | (2,-1,-1,2) |
| 57.13 | 1.6123 | 4.5 | (0,0,0,8) |
| 57.62 | 1.5997 | 25.0 | (2,-1,-1,4) |
| 57.78 | 1.5957 | 3.2 | (1,0,-1,7) |
| 57.78 | 1.5956 | 2.8 | (2,0,-2,0) |
| 58.27 | 1.5835 | 3.0 | (2,0,-2,1) |
| 59.70 | 1.5489 | 16.4 | (2,0,-2,2) |
| 62.04 | 1.4959 | 1.1 | (2,0,-2,3) |
| 64.78 | 1.4391 | 5.0 | (1,0,-1,8) |
| 65.24 | 1.4301 | 5.1 | (2,0,-2,4) |
| 66.88 | 1.3990 | 1.1 | (2,-1,-1,6) |
| 69.24 | 1.3570 | 1.6 | (2,0,-2,5) |
| 73.98 | 1.2812 | 6.7 | (2,0,-2,6) |
| 73.98 | 1.2812 | 3.4 | (2,-2,0,6) |
Energy Properties
Formation Energy/atom
-1.10495
eV/atom
Energy/atom
-5.26218
eV/atom
Energy above Hull
0.0452
eV/atom
Uncorrected Energy
-4.9187
eV/atom
Volume/atom
18.96
ų
c/a Ratio
3.5005
Electronic Properties
Metallic
Non-metal
Band Gap
0.782
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
88.770
GPa
GVRH
19.323
GPa
Young's Modulus E
54.047
GPa
Poisson Ratio ν
0.399
Pugh Ratio K/G
4.594
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
2.834
Lame λ
75.888
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
2.8340
Homogeneous Poisson ν
0.3990
Debye Temperature
207.5
K
Sound Velocity
1,800.1
m/s
Homogeneity
0.3990
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-996965
Reference Citation
The crystal structure and related material properties of AgBiO2 were obtained from the Materials Project database (MP-ID: mp-996965, 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_AgBiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68483996
_cell_length_b 3.68483996
_cell_length_c 12.89860000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999924
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiO2
_chemical_formula_sum 'Ag2 Bi2 O4'
_cell_volume 151.67376595
_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
Ag Ag0 1 0.66666700 0.33333300 0.75000000 1.0
Ag Ag1 1 0.33333300 0.66666700 0.25000000 1.0
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.66666700 0.33333300 0.58793000 1.0
O O5 1 0.33333300 0.66666700 0.08793000 1.0
O O6 1 0.66666700 0.33333300 0.91207000 1.0
O O7 1 0.33333300 0.66666700 0.41207000 1.0
