Basic Information
Formula
Li
MP-ID
mp-10173
Elements
1
Sites
2
Density
0.5733
g/cm³
Volume
40.21
ų
Cell a
3.0148
Å
Cell b
3.0148
Å
Cell c
5.1083
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 34.35 | 2.6109 | 15.6 | (1,0,-1,0) |
| 34.35 | 2.6109 | 7.8 | (1,-1,0,0) |
| 35.14 | 2.5542 | 29.2 | (0,0,0,2) |
| 38.73 | 2.3248 | 100.0 | (1,0,-1,1) |
| 49.95 | 1.8258 | 16.3 | (1,0,-1,2) |
| 61.52 | 1.5074 | 5.8 | (1,1,-2,0) |
| 61.52 | 1.5074 | 11.6 | (2,-1,-1,0) |
| 65.44 | 1.4263 | 21.4 | (1,0,-1,3) |
| 72.39 | 1.3055 | 1.7 | (2,0,-2,0) |
| 72.86 | 1.2982 | 6.6 | (1,1,-2,2) |
| 72.86 | 1.2982 | 6.6 | (1,-2,1,2) |
| 72.86 | 1.2982 | 6.6 | (2,-1,-1,2) |
| 74.26 | 1.2771 | 3.1 | (0,0,0,4) |
| 75.11 | 1.2648 | 9.0 | (2,0,-2,1) |
| 75.11 | 1.2648 | 4.5 | (2,-2,0,1) |
| 83.09 | 1.1624 | 2.1 | (2,0,-2,2) |
| 83.09 | 1.1624 | 1.1 | (2,-2,0,2) |
| 84.44 | 1.1472 | 3.1 | (1,0,-1,4) |
Energy Properties
Formation Energy/atom
0.00599
eV/atom
Energy/atom
-2.38072
eV/atom
Energy above Hull
0.0060
eV/atom
Uncorrected Energy
-2.3807
eV/atom
Volume/atom
20.10
ų
c/a Ratio
1.6944
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0030
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000070
μB/ų
Elastic Properties
KVRH
14.344
GPa
GVRH
7.956
GPa
Young's Modulus E
20.144
GPa
Poisson Ratio ν
0.266
Pugh Ratio K/G
1.803
Vickers Hardness Est.
0.376
GPa
Ductility
Brittle
Anisotropy
0.232
Lame λ
9.040
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
0.2320
Homogeneous Poisson ν
0.2660
Debye Temperature
453.6
K
Sound Velocity
4,143.6
m/s
Homogeneity
0.2660
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10173
Reference Citation
The crystal structure and related material properties of Li were obtained from the Materials Project database (MP-ID: mp-10173, 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 3.01479638
_cell_length_b 3.01479643
_cell_length_c 5.10832220
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998873
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li
_chemical_formula_sum Li2
_cell_volume 40.20915441
_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 0.33333300 0.66666700 0.25000000 1.0
Li Li1 1 0.66666700 0.33333300 0.75000000 1.0
