Basic Information
Formula
LiC12
MP-ID
mp-1021323
Elements
2
Sites
13
Density
2.2512
g/cm³
Volume
111.43
ų
Cell a
4.2791
Å
Cell b
4.2791
Å
Cell c
7.0270
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.60 | 7.0270 | 2.1 | (0,0,0,1) |
| 25.35 | 3.5135 | 100.0 | (0,0,0,2) |
| 38.43 | 2.3423 | 2.6 | (0,0,0,3) |
| 42.24 | 2.1396 | 3.8 | (1,1,-2,0) |
| 42.24 | 2.1396 | 7.7 | (2,-1,-1,0) |
| 49.91 | 1.8274 | 5.5 | (1,1,-2,2) |
| 49.91 | 1.8274 | 11.1 | (2,-1,-1,2) |
| 52.06 | 1.7567 | 7.7 | (0,0,0,4) |
| 69.19 | 1.3577 | 1.8 | (2,-1,-1,4) |
| 77.23 | 1.2353 | 4.2 | (3,0,-3,0) |
| 77.23 | 1.2353 | 2.1 | (3,-3,0,0) |
| 82.33 | 1.1712 | 1.0 | (0,0,0,6) |
| 82.83 | 1.1654 | 5.4 | (3,0,-3,2) |
| 82.83 | 1.1654 | 2.7 | (3,-3,0,2) |
Energy Properties
Formation Energy/atom
-0.02327
eV/atom
Energy/atom
-9.38892
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.3889
eV/atom
Volume/atom
8.57
ų
c/a Ratio
1.6422
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
140.283
GPa
GVRH
106.231
GPa
Young's Modulus E
254.462
GPa
Poisson Ratio ν
0.198
Pugh Ratio K/G
1.321
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
57.575
Lame λ
69.462
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.923
Element Family
N/A
Solute Fraction
0.077
Interstitial Fraction
0.923
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.680
Family
Binary Alloy
Matrix Element
C · 0.923
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1021323
Reference Citation
The crystal structure and related material properties of LiC12 were obtained from the Materials Project database (MP-ID: mp-1021323, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_LiC12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27913546
_cell_length_b 4.27913546
_cell_length_c 7.02696526
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99997991
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiC12
_chemical_formula_sum 'Li1 C12'
_cell_volume 111.43217197
_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 0.00000000 -0.00000000 0.00000000 1.0
C C1 1 0.33318053 0.00000000 0.26447031 1.0
C C2 1 0.66681947 0.66681947 0.26447031 1.0
C C3 1 0.00000000 0.33318053 0.26447031 1.0
C C4 1 0.66681947 -0.00000000 0.26447031 1.0
C C5 1 0.33318053 0.33318053 0.26447031 1.0
C C6 1 -0.00000000 0.66681947 0.26447031 1.0
C C7 1 0.66681947 -0.00000000 0.73552969 1.0
C C8 1 0.33318053 0.33318053 0.73552969 1.0
C C9 1 -0.00000000 0.66681947 0.73552969 1.0
C C10 1 0.33318053 0.00000000 0.73552969 1.0
C C11 1 0.66681947 0.66681947 0.73552969 1.0
C C12 1 0.00000000 0.33318053 0.73552969 1.0
