Basic Information
Formula
LiCuO
MP-ID
mp-1009014
Elements
3
Sites
3
Density
4.7867
g/cm³
Volume
30.00
ų
Cell a
3.4879
Å
Cell b
3.4879
Å
Cell c
3.4879
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
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 8)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.41 | 2.8478 | 100.0 | (1,1,1) |
| 36.43 | 2.4663 | 38.0 | (1,1,0) |
| 52.47 | 1.7439 | 59.5 | (2,1,1) |
| 62.44 | 1.4872 | 36.1 | (2,2,1) |
| 65.56 | 1.4239 | 9.0 | (2,2,2) |
| 77.39 | 1.2332 | 8.1 | (2,2,0) |
| 85.88 | 1.1316 | 13.7 | (3,2,2) |
| 88.69 | 1.1030 | 11.7 | (3,2,1) |
Energy Properties
Formation Energy/atom
-1.03182
eV/atom
Energy/atom
-4.68385
eV/atom
Energy above Hull
0.4011
eV/atom
Uncorrected Energy
-4.4549
eV/atom
Volume/atom
10.00
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0056
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000190
μB/ų
Elastic Properties
KVRH
97.277
GPa
GVRH
46.923
GPa
Young's Modulus E
121.270
GPa
Poisson Ratio ν
0.292
Pugh Ratio K/G
2.073
Vickers Hardness Est.
5.097
GPa
Ductility
Brittle
Anisotropy
0.051
Lame λ
65.995
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0510
Homogeneous Poisson ν
0.2920
Debye Temperature
516.7
K
Sound Velocity
3,493.8
m/s
Homogeneity
0.2920
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009014
Reference Citation
The crystal structure and related material properties of LiCuO were obtained from the Materials Project database (MP-ID: mp-1009014, 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_LiCuO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48786784
_cell_length_b 3.48786784
_cell_length_c 3.48786784
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuO
_chemical_formula_sum 'Li1 Cu1 O1'
_cell_volume 30.00302633
_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
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.25000000 0.25000000 0.25000000 1.0
