Basic Information
Formula
Li
MP-ID
mp-1018134
Elements
1
Sites
3
Density
0.5649
g/cm³
Volume
61.21
ų
Cell a
3.0787
Å
Cell b
3.0787
Å
Cell c
7.6654
Å
α Angle
78.42
°
β Angle
78.42
°
γ Angle
60.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
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 |
|---|---|---|---|
| 33.86 | 2.6475 | 23.9 | (1,0,0) |
| 33.86 | 2.6475 | 23.9 | (1,1,1) |
| 33.86 | 2.6475 | 23.9 | (0,1,0) |
| 34.58 | 2.5935 | 9.9 | (1,0,1) |
| 34.58 | 2.5935 | 9.9 | (1,1,0) |
| 34.58 | 2.5935 | 9.9 | (0,1,1) |
| 36.14 | 2.4855 | 100.0 | (0,0,3) |
| 37.37 | 2.4067 | 66.2 | (1,0,-1) |
| 37.37 | 2.4067 | 66.2 | (1,1,2) |
| 37.37 | 2.4067 | 66.2 | (0,1,-1) |
| 39.34 | 2.2903 | 54.9 | (1,0,2) |
| 39.34 | 2.2903 | 54.9 | (1,1,-1) |
| 39.34 | 2.2903 | 54.9 | (0,1,2) |
| 44.24 | 2.0472 | 4.6 | (1,0,-2) |
| 44.24 | 2.0472 | 4.6 | (1,1,3) |
| 44.24 | 2.0472 | 4.6 | (0,1,-2) |
| 47.10 | 1.9296 | 10.7 | (1,0,3) |
| 47.10 | 1.9296 | 10.7 | (1,1,-2) |
| 47.10 | 1.9296 | 10.7 | (0,1,3) |
| 53.47 | 1.7137 | 5.8 | (1,0,-3) |
| 53.47 | 1.7137 | 5.8 | (1,1,4) |
| 53.47 | 1.7137 | 5.8 | (0,1,-3) |
| 56.95 | 1.6169 | 2.5 | (1,0,4) |
| 56.95 | 1.6169 | 2.5 | (1,1,-3) |
Energy Properties
Formation Energy/atom
0.00000
eV/atom
Energy/atom
-2.38671
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-2.3867
eV/atom
Volume/atom
20.40
ų
c/a Ratio
2.4898
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
13.804
GPa
GVRH
4.151
GPa
Young's Modulus E
11.318
GPa
Poisson Ratio ν
0.363
Pugh Ratio K/G
3.325
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
1.763
Lame λ
11.037
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 1.000
Element Family
Alkali-AlkEarth
Solute Fraction
0.000
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.7630
Homogeneous Poisson ν
0.3630
Debye Temperature
332.6
K
Sound Velocity
3,053.1
m/s
Homogeneity
0.3630
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018134
Reference Citation
The crystal structure and related material properties of Li were obtained from the Materials Project database (MP-ID: mp-1018134, 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_Li
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07867429
_cell_length_b 3.07867244
_cell_length_c 7.66540779
_cell_angle_alpha 78.41531399
_cell_angle_beta 78.41531202
_cell_angle_gamma 59.99999673
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li
_chemical_formula_sum Li3
_cell_volume 61.20566010
_cell_formula_units_Z 3
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 0.77702792 0.77702792 0.66891525 1.0
Li Li1 1 0.22297208 0.22297208 0.33108475 1.0
Li Li2 1 -0.00000000 0.00000000 0.00000000 1.0
