Basic Information
Formula
Li3Cu
MP-ID
mp-975882
Elements
2
Sites
4
Density
2.3815
g/cm³
Volume
58.83
ų
Cell a
4.5926
Å
Cell b
4.5926
Å
Cell c
4.5926
Å
α Angle
127.72
°
β Angle
127.72
°
γ Angle
77.08
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.79 | 3.5922 | 26.2 | (1,1,-1) |
| 25.26 | 3.5259 | 100.0 | (1,0,-1) |
| 31.26 | 2.8615 | 29.0 | (1,-1,0) |
| 40.30 | 2.2382 | 49.7 | (2,0,-1) |
| 43.93 | 2.0610 | 22.0 | (2,1,-2) |
| 44.79 | 2.0234 | 18.1 | (1,-1,1) |
| 50.84 | 1.7961 | 6.1 | (2,2,-2) |
| 51.86 | 1.7630 | 13.0 | (2,0,-2) |
| 52.12 | 1.7549 | 25.7 | (2,-1,-1) |
| 60.90 | 1.5213 | 7.7 | (2,2,-3) |
| 64.54 | 1.4439 | 12.7 | (3,0,-2) |
| 65.21 | 1.4307 | 5.5 | (2,-2,0) |
| 69.41 | 1.3541 | 5.0 | (3,2,-3) |
| 70.05 | 1.3432 | 8.7 | (3,1,-3) |
| 70.90 | 1.3292 | 4.7 | (3,-1,-1) |
| 71.11 | 1.3258 | 4.6 | (2,-1,-2) |
| 74.09 | 1.2797 | 4.1 | (2,-2,1) |
| 79.51 | 1.2055 | 11.7 | (3,-1,-2) |
| 81.98 | 1.1753 | 3.1 | (3,0,-3) |
| 86.48 | 1.1253 | 5.3 | (4,1,-3) |
| 87.08 | 1.1191 | 4.6 | (4,0,-2) |
| 88.09 | 1.1089 | 5.1 | (3,-2,-1) |
| 88.52 | 1.1046 | 4.4 | (3,3,-4) |
Energy Properties
Formation Energy/atom
0.05622
eV/atom
Energy/atom
-4.44551
eV/atom
Energy above Hull
0.0600
eV/atom
Uncorrected Energy
-4.4455
eV/atom
Volume/atom
14.71
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
31.489
GPa
GVRH
12.521
GPa
Young's Modulus E
33.167
GPa
Poisson Ratio ν
0.324
Pugh Ratio K/G
2.515
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.095
Lame λ
23.142
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.681
Family
Binary Alloy
Matrix Element
Li · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975882
Reference Citation
The crystal structure and related material properties of Li3Cu were obtained from the Materials Project database (MP-ID: mp-975882, 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_Li3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59260660
_cell_length_b 4.59260660
_cell_length_c 4.59260660
_cell_angle_alpha 127.71912530
_cell_angle_beta 127.71912530
_cell_angle_gamma 77.08047769
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cu
_chemical_formula_sum 'Li3 Cu1'
_cell_volume 58.82674057
_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 0.74999800 0.25000000 0.49999800 1.0
Li Li1 1 0.25000000 0.74999800 0.49999800 1.0
Li Li2 1 0.50000000 0.50000000 -0.00000000 1.0
Cu Cu3 1 -0.00000000 -0.00000000 -0.00000000 1.0
