AuO2F
弹性数据 ELAMP-ID: mp-997027 · Space group: C222_1 (#20)
Basic Information
Formula
AuO2F
MP-ID
mp-997027
Elements
3
Sites
8
Density
6.3933
g/cm³
Volume
128.81
ų
Cell a
5.5018
Å
Cell b
5.5018
Å
Cell c
4.3493
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
101.93
°
Space Group
C222_1
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 16.47 | 5.3829 | 2.6 | (1,0,0) |
| 20.78 | 4.2736 | 48.3 | (1,-1,0) |
| 25.71 | 3.4649 | 16.6 | (1,1,0) |
| 26.34 | 3.3830 | 100.0 | (1,0,1) |
| 29.30 | 3.0483 | 3.1 | (1,-1,1) |
| 33.05 | 2.7101 | 3.7 | (1,1,1) |
| 33.29 | 2.6915 | 25.5 | (2,0,0) |
| 34.02 | 2.6351 | 1.1 | (2,-1,0) |
| 39.37 | 2.2887 | 4.8 | (2,0,1) |
| 40.01 | 2.2537 | 35.8 | (2,-1,1) |
| 40.45 | 2.2300 | 2.5 | (2,1,0) |
| 41.53 | 2.1747 | 4.7 | (0,0,2) |
| 42.30 | 2.1368 | 4.3 | (2,-2,0) |
| 45.72 | 1.9843 | 20.3 | (2,1,1) |
| 46.88 | 1.9382 | 11.1 | (1,-1,2) |
| 49.48 | 1.8419 | 11.6 | (1,1,2) |
| 50.16 | 1.8188 | 11.2 | (3,-1,0) |
| 50.89 | 1.7943 | 2.6 | (3,0,0) |
| 52.84 | 1.7325 | 2.5 | (2,2,0) |
| 54.23 | 1.6915 | 13.8 | (2,0,2) |
| 54.70 | 1.6780 | 1.3 | (3,-1,1) |
| 55.39 | 1.6587 | 10.6 | (3,0,1) |
| 57.24 | 1.6095 | 2.2 | (2,2,1) |
| 57.39 | 1.6056 | 4.0 | (3,1,0) |
Energy Properties
Formation Energy/atom
-0.51876
eV/atom
Energy/atom
-4.28986
eV/atom
Energy above Hull
0.1115
eV/atom
Uncorrected Energy
-4.0939
eV/atom
Volume/atom
16.10
ų
c/a Ratio
0.7905
Electronic Properties
Metallic
Non-metal
Band Gap
0.960
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
17.499
GPa
GVRH
7.771
GPa
Young's Modulus E
20.307
GPa
Poisson Ratio ν
0.307
Pugh Ratio K/G
2.252
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
10.963
Lame λ
12.318
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
10.9630
Homogeneous Poisson ν
0.3070
Debye Temperature
156.9
K
Sound Velocity
1,232.5
m/s
Homogeneity
0.3070
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997027
Reference Citation
The crystal structure and related material properties of AuO2F were obtained from the Materials Project database (MP-ID: mp-997027, 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_AuO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50178822
_cell_length_b 5.50178822
_cell_length_c 4.34929400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 101.93189679
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuO2F
_chemical_formula_sum 'Au2 O4 F2'
_cell_volume 128.80724808
_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
Au Au0 1 0.72396300 0.72396300 0.50000000 1.0
Au Au1 1 0.27603700 0.27603700 0.00000000 1.0
O O2 1 0.02853600 0.78493100 0.21734700 1.0
O O3 1 0.97146400 0.21506900 0.71734700 1.0
O O4 1 0.78493100 0.02853600 0.78265300 1.0
O O5 1 0.21506900 0.97146400 0.28265300 1.0
F F6 1 0.61502800 0.38497200 0.25000000 1.0
F F7 1 0.38497200 0.61502800 0.75000000 1.0
