LiAgO2
弹性数据 ELAMP-ID: mp-996992 · Space group: C2/m (#12)
Basic Information
Formula
LiAgO2
MP-ID
mp-996992
Elements
3
Sites
4
Density
5.3067
g/cm³
Volume
45.94
ų
Cell a
3.3384
Å
Cell b
3.3384
Å
Cell c
5.8381
Å
α Angle
64.88
°
β Angle
64.88
°
γ Angle
53.36
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 17.26 | 5.1373 | 100.0 | (0,0,1) |
| 29.98 | 2.9805 | 48.5 | (1,1,1) |
| 34.16 | 2.6249 | 28.8 | (1,1,0) |
| 34.45 | 2.6032 | 28.5 | (1,0,0) |
| 34.77 | 2.5801 | 28.2 | (1,0,1) |
| 34.93 | 2.5686 | 12.2 | (0,0,2) |
| 35.43 | 2.5336 | 15.9 | (1,1,2) |
| 42.47 | 2.1287 | 31.8 | (1,0,-1) |
| 43.26 | 2.0912 | 38.8 | (1,0,2) |
| 45.68 | 1.9862 | 4.5 | (1,1,-1) |
| 47.67 | 1.9077 | 4.8 | (1,1,3) |
| 53.51 | 1.7124 | 6.5 | (0,0,3) |
| 55.90 | 1.6449 | 14.8 | (1,0,-2) |
| 55.93 | 1.6439 | 5.1 | (2,1,1) |
| 56.59 | 1.6265 | 10.5 | (2,1,2) |
| 56.98 | 1.6161 | 9.8 | (1,0,3) |
| 61.33 | 1.5116 | 4.1 | (1,1,-2) |
| 61.34 | 1.5113 | 9.7 | (2,1,0) |
| 61.91 | 1.4989 | 6.1 | (1,-1,0) |
| 62.30 | 1.4903 | 5.2 | (2,2,2) |
| 63.19 | 1.4716 | 9.8 | (2,1,3) |
| 63.78 | 1.4593 | 5.0 | (1,1,4) |
| 64.38 | 1.4471 | 4.0 | (2,2,1) |
| 64.79 | 1.4389 | 5.4 | (1,-1,1) |
Energy Properties
Formation Energy/atom
-1.08171
eV/atom
Energy/atom
-4.74365
eV/atom
Energy above Hull
0.0225
eV/atom
Uncorrected Energy
-4.4002
eV/atom
Volume/atom
11.48
ų
c/a Ratio
1.7488
Electronic Properties
Metallic
Non-metal
Band Gap
0.469
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
70.805
GPa
GVRH
27.457
GPa
Young's Modulus E
72.942
GPa
Poisson Ratio ν
0.328
Pugh Ratio K/G
2.579
Vickers Hardness Est.
1.584
GPa
Ductility
Brittle
Anisotropy
6.212
Lame λ
52.500
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
6.2120
Homogeneous Poisson ν
0.3280
Debye Temperature
365.1
K
Sound Velocity
2,550.0
m/s
Homogeneity
0.3280
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-996992
Reference Citation
The crystal structure and related material properties of LiAgO2 were obtained from the Materials Project database (MP-ID: mp-996992, 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_LiAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33838356
_cell_length_b 3.33838356
_cell_length_c 5.83813225
_cell_angle_alpha 64.88116513
_cell_angle_beta 64.88116513
_cell_angle_gamma 53.35654235
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiAgO2
_chemical_formula_sum 'Li1 Ag1 O2'
_cell_volume 45.93828006
_cell_formula_units_Z 1
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
Li Li0 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag1 1 0.50000000 0.50000000 0.00000000 1.0
O O2 1 0.89874400 0.89874400 0.27162300 1.0
O O3 1 0.10125600 0.10125600 0.72837700 1.0
