LiCuO2
Elasticity Data ELAMP-ID: mp-773044 · Space group: Cm (#8)
Basic Information
Formula
LiCuO2
MP-ID
mp-773044
Elements
3
Sites
8
Density
3.8917
g/cm³
Volume
87.46
ų
Cell a
5.2099
Å
Cell b
5.2099
Å
Cell c
7.3875
Å
α Angle
60.60
°
β Angle
60.60
°
γ Angle
30.44
°
Space Group
Cm
Point Group
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 |
|---|---|---|---|
| 13.92 | 6.3599 | 5.0 | (0,0,1) |
| 17.99 | 4.9300 | 100.0 | (1,1,1) |
| 20.52 | 4.3278 | 9.3 | (1,1,0) |
| 28.06 | 3.1799 | 58.4 | (0,0,2) |
| 30.32 | 2.9478 | 59.0 | (1,1,-1) |
| 34.38 | 2.6084 | 6.5 | (1,0,0) |
| 35.13 | 2.5547 | 11.9 | (1,0,1) |
| 36.42 | 2.4667 | 1.6 | (2,2,1) |
| 36.45 | 2.4650 | 6.3 | (2,2,2) |
| 36.50 | 2.4619 | 8.4 | (1,1,3) |
| 39.29 | 2.2930 | 8.5 | (1,0,-1) |
| 41.26 | 2.1879 | 12.9 | (1,0,2) |
| 41.74 | 2.1639 | 6.2 | (2,2,0) |
| 42.70 | 2.1175 | 7.7 | (2,1,1) |
| 43.02 | 2.1025 | 5.7 | (1,1,-2) |
| 44.55 | 2.0339 | 31.0 | (2,1,2) |
| 45.70 | 1.9851 | 14.6 | (2,1,0) |
| 48.41 | 1.8803 | 1.6 | (1,0,-2) |
| 50.83 | 1.7963 | 13.2 | (2,1,3) |
| 51.03 | 1.7897 | 2.4 | (2,2,-1) |
| 51.13 | 1.7864 | 3.4 | (2,2,4) |
| 51.19 | 1.7845 | 6.3 | (1,0,3) |
| 55.95 | 1.6433 | 3.2 | (3,3,3) |
| 56.86 | 1.6193 | 1.8 | (3,2,2) |
Energy Properties
Formation Energy/atom
-1.42587
eV/atom
Energy/atom
-5.40188
eV/atom
Energy above Hull
0.0247
eV/atom
Uncorrected Energy
-5.0584
eV/atom
Volume/atom
10.93
ų
c/a Ratio
1.4180
Electronic Properties
Metallic
Non-metal
Band Gap
0.330
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
57.048
GPa
GVRH
22.461
GPa
Young's Modulus E
59.566
GPa
Poisson Ratio ν
0.326
Pugh Ratio K/G
2.540
Vickers Hardness Est.
1.149
GPa
Ductility
Brittle
Anisotropy
14.597
Lame λ
42.074
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
14.5970
Homogeneous Poisson ν
0.3260
Debye Temperature
409.1
K
Sound Velocity
2,692.4
m/s
Homogeneity
0.3260
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-773044
Reference Citation
The crystal structure and related material properties of LiCuO2 were obtained from the Materials Project database (MP-ID: mp-773044, 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_LiCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20986381
_cell_length_b 5.20986381
_cell_length_c 7.38749139
_cell_angle_alpha 60.59837871
_cell_angle_beta 60.59837871
_cell_angle_gamma 30.44087085
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuO2
_chemical_formula_sum 'Li2 Cu2 O4'
_cell_volume 87.45998043
_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
Li Li0 1 0.34156400 0.34156400 0.88871900 1.0
Li Li1 1 0.05549300 0.05549300 0.42159500 1.0
Cu Cu2 1 0.86397900 0.86397900 0.26320200 1.0
Cu Cu3 1 0.15655500 0.15655500 0.73180300 1.0
O O4 1 0.73681700 0.73681700 0.81325800 1.0
O O5 1 0.56491200 0.56491200 0.66181400 1.0
O O6 1 0.43483500 0.43483500 0.35902500 1.0
O O7 1 0.28084400 0.28084400 0.18448400 1.0
