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LiC12

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1021323 · Space group: P6/mmm (#191)

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
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 14)
2θd (Å)Ihkl
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)
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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
1.6421

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.
19.136
GPa
Ductility
Ductile
Anisotropy
57.575
Lame λ
69.462
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
C · 0.923
Element Family
N/A
Solute Fraction
0.077
Interstitial Fraction
0.923

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.680
Family
Binary Alloy
Matrix Element
C · 0.923

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
57.5750
Homogeneous Poisson ν
0.1980
Debye Temperature
1,102.7
K
Sound Velocity
7,581.8
m/s
Homogeneity
0.1980

Related Tasks

Related computation task IDs (2)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
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