LiC6

传统材料 TRA 弹性数据 ELA

MP-ID: mp-1001581 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

LiC6

MP-ID

mp-1001581

Elements

Sites

Density

2.2377

g/cm³

Volume

58.63

Å³

Cell a

3.6495

Cell b

4.3069

Cell c

4.3069

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
23.86	3.7299	1.3	(0,0,0,1)
24.39	3.6495	100.0	(1,0,-1,0)
34.38	2.6086	1.4	(1,1,-2,0)
41.95	2.1535	8.9	(0,1,-1,1)
49.12	1.8547	19.9	(1,1,-2,1)
49.98	1.8248	10.5	(2,0,-2,0)
67.25	1.3922	2.5	(2,1,-3,1)
76.64	1.2433	4.4	(0,0,0,3)
76.64	1.2433	2.2	(0,3,-3,-3)
78.65	1.2165	1.3	(3,0,-3,0)
81.85	1.1769	7.1	(1,0,-1,3)

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Energy Properties

Formation Energy/atom

-0.03472

eV/atom

Energy/atom

-8.90188

eV/atom

Energy above Hull

0.0005

eV/atom

Uncorrected Energy

-8.9019

eV/atom

Volume/atom

8.38

Å³

c/a Ratio

1.1801

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

150.185

GPa

G_VRH

115.671

GPa

Young's Modulus E

276.124

GPa

Poisson Ratio ν

0.194

Pugh Ratio K/G

1.298

Vickers Hardness Est.

20.732

GPa

Ductility

Ductile

Anisotropy

26.218

Lame λ

73.071

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.857

Element Family

Metalloid-Nonmetal

Solute Fraction

0.143

Interstitial Fraction

0.857

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

26.2180

Homogeneous Poisson ν

0.1940

Debye Temperature

1,162.5

Sound Velocity

7,931.9

m/s

Homogeneity

0.1940

Related Tasks

Related computation task IDs (3)

aaacezrd aaadsuwx aaaelffa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1001581

Reference Citation

The crystal structure and related material properties of LiC6 were obtained from the Materials Project database (MP-ID: mp-1001581, 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_LiC6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64950390
_cell_length_b   4.30693209
_cell_length_c   4.30693209
_cell_angle_alpha   119.99999794
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiC6
_chemical_formula_sum   'Li1 C6'
_cell_volume   58.62738454
_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  0.50000000  0.00000000  0.33361240  1.0
  C  C2  1  0.50000000  0.33361240  0.00000000  1.0
  C  C3  1  0.50000000  0.66638760  0.66638760  1.0
  C  C4  1  0.50000000  -0.00000000  0.66638760  1.0
  C  C5  1  0.50000000  0.66638760  -0.00000000  1.0
  C  C6  1  0.50000000  0.33361240  0.33361240  1.0

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