Li
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-976411 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Li
MP-ID
mp-976411
Elements
1
Sites
4
Density
0.5659
g/cm³
Volume
81.46
ų
Cell a
3.0344
Å
Cell b
3.0344
Å
Cell c
10.2162
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 34.12 | 2.6279 | 7.8 | (1,-1,0,0) |
| 34.12 | 2.6279 | 3.9 | (1,0,-1,0) |
| 35.14 | 2.5541 | 57.6 | (0,0,0,4) |
| 35.27 | 2.5450 | 64.1 | (1,0,-1,1) |
| 38.53 | 2.3368 | 50.0 | (1,-1,0,2) |
| 38.53 | 2.3368 | 100.0 | (1,0,-1,2) |
| 43.50 | 2.0804 | 35.6 | (1,0,-1,3) |
| 49.79 | 1.8315 | 2.7 | (1,-1,0,4) |
| 49.79 | 1.8315 | 5.4 | (1,0,-1,4) |
| 57.10 | 1.6130 | 5.4 | (1,-1,0,5) |
| 57.10 | 1.6130 | 10.8 | (1,0,-1,5) |
| 61.08 | 1.5172 | 23.4 | (2,-1,-1,0) |
| 61.08 | 1.5172 | 11.7 | (1,1,-2,0) |
| 65.30 | 1.4290 | 21.2 | (1,-1,0,6) |
| 65.30 | 1.4290 | 10.6 | (1,0,-1,6) |
| 72.46 | 1.3044 | 26.6 | (2,-1,-1,4) |
| 72.46 | 1.3044 | 13.3 | (1,1,-2,4) |
| 72.54 | 1.3032 | 5.0 | (2,-2,0,1) |
| 72.54 | 1.3032 | 2.5 | (2,0,-2,1) |
| 74.27 | 1.2770 | 6.1 | (0,0,0,8) |
| 74.35 | 1.2759 | 6.9 | (1,0,-1,7) |
| 74.58 | 1.2725 | 13.6 | (2,-2,0,2) |
| 74.58 | 1.2725 | 6.8 | (2,0,-2,2) |
| 77.94 | 1.2259 | 1.9 | (2,-2,0,3) |
Energy Properties
Formation Energy/atom
0.00589
eV/atom
Energy/atom
-2.38082
eV/atom
Energy above Hull
0.0059
eV/atom
Uncorrected Energy
-2.3808
eV/atom
Volume/atom
20.37
ų
c/a Ratio
3.3668
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0013
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
13.866
GPa
GVRH
6.849
GPa
Young's Modulus E
17.642
GPa
Poisson Ratio ν
0.288
Pugh Ratio K/G
2.025
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.134
Lame λ
9.300
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.569
Family
Pure Metal
Matrix Element
Li · 1.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1340
Homogeneous Poisson ν
0.2880
Debye Temperature
422.9
K
Sound Velocity
3,879.9
m/s
Homogeneity
0.2880
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976411
Reference Citation
The crystal structure and related material properties of Li were obtained from the Materials Project database (MP-ID: mp-976411, 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 3.03438553
_cell_length_b 3.03438582
_cell_length_c 10.21620767
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000782
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li
_chemical_formula_sum Li4
_cell_volume 81.46327565
_cell_formula_units_Z 4
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 0.00000000 -0.00000000 0.00000100 1.0
Li Li1 1 0.33333300 0.66666500 0.25000000 1.0
Li Li2 1 0.00000000 -0.00000000 0.49999900 1.0
Li Li3 1 0.66666800 0.33333300 0.75000000 1.0
