LiCo2Si

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-867293 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiCo2Si

MP-ID

mp-867293

Elements

Sites

Density

6.4144

g/cm³

Volume

39.58

Å³

Cell a

3.8253

Cell b

3.8253

Cell c

3.8253

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 9)

2θ	d (Å)	I	hkl
28.58	3.1233	6.6	(1,1,1)
33.12	2.7049	47.8	(1,1,0)
47.54	1.9127	100.0	(2,1,1)
56.41	1.6311	2.6	(2,2,1)
59.16	1.5617	10.6	(2,2,2)
69.50	1.3524	14.8	(2,2,0)
76.80	1.2411	1.1	(3,2,2)
79.18	1.2097	12.1	(3,2,1)
88.55	1.1043	30.3	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.38994

eV/atom

Energy/atom

-5.79020

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.7240

eV/atom

Volume/atom

9.90

Å³

c/a Ratio

1.0000

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

171.867

GPa

G_VRH

117.437

GPa

Young's Modulus E

286.953

GPa

Poisson Ratio ν

0.222

Pugh Ratio K/G

1.463

Vickers Hardness Est.

17.814

GPa

Ductility

Ductile

Anisotropy

0.046

Lame λ

93.576

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0460

Homogeneous Poisson ν

0.2220

Debye Temperature

656.5

Sound Velocity

4,735.0

m/s

Homogeneity

0.2220

Related Tasks

Related computation task IDs (2)

aaaciauq aaaehbri

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867293

Reference Citation

The crystal structure and related material properties of LiCo2Si were obtained from the Materials Project database (MP-ID: mp-867293, 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_LiCo2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82529099
_cell_length_b   3.82529099
_cell_length_c   3.82529099
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCo2Si
_chemical_formula_sum   'Li1 Co2 Si1'
_cell_volume   39.58024109
_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  0.25000100  0.25000100  0.25000100  1.0
  Co  Co1  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co2  1  0.50000100  0.50000100  0.50000100  1.0
  Si  Si3  1  0.75000000  0.75000000  0.75000000  1.0

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