Li3Co

传统材料 TRA

MP-ID: mp-977165 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Li3Co

MP-ID

mp-977165

Elements

Sites

Density

2.4638

g/cm³

Volume

107.51

Å³

Cell a

5.2951

Cell b

5.2951

Cell c

4.4276

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

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 24)

2θ	d (Å)	I	hkl
19.36	4.5857	44.8	(1,0,-1,0)
28.01	3.1852	100.0	(1,0,-1,1)
33.86	2.6475	27.3	(2,-1,-1,0)
33.86	2.6475	13.7	(1,1,-2,0)
39.29	2.2928	4.1	(2,-2,0,0)
39.29	2.2928	8.2	(2,0,-2,0)
40.76	2.2138	14.7	(0,0,0,2)
44.50	2.0360	50.8	(2,0,-2,1)
45.50	1.9936	9.0	(1,0,-1,2)
52.82	1.7332	3.1	(3,-1,-2,0)
52.82	1.7332	1.6	(2,1,-3,0)
53.99	1.6983	13.1	(2,-1,-1,2)
53.99	1.6983	6.6	(1,1,-2,2)
57.06	1.6140	25.5	(3,-1,-2,1)
57.90	1.5926	7.4	(2,0,-2,2)
60.58	1.5286	2.2	(3,-3,0,0)
60.58	1.5286	4.4	(3,0,-3,0)
66.56	1.4049	7.2	(1,0,-1,3)
68.79	1.3647	3.9	(3,-1,-2,2)
71.23	1.3238	5.0	(4,-2,-2,0)
71.23	1.3238	2.5	(2,2,-4,0)
74.62	1.2718	1.2	(4,-1,-3,0)
75.60	1.2579	6.6	(3,0,-3,2)
76.81	1.2410	3.0	(2,-2,0,3)

Get direct link

Energy Properties

Formation Energy/atom

0.32791

eV/atom

Energy/atom

-4.77068

eV/atom

Energy above Hull

0.3279

eV/atom

Uncorrected Energy

-2.8809

eV/atom

Volume/atom

13.44

Å³

c/a Ratio

0.8362

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7684

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016450

μB/Å³

Elastic Properties

K_VRH

39.728

GPa

G_VRH

-4.580

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-8.674

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-11.471

Lame λ

42.781

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Li · 0.750

Related Tasks

Related computation task IDs (2)

aaacdprs aaaegcbx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977165

Reference Citation

The crystal structure and related material properties of Li3Co were obtained from the Materials Project database (MP-ID: mp-977165, 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_Li3Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29508241
_cell_length_b   5.29508241
_cell_length_c   4.42759900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000512
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co
_chemical_formula_sum   'Li6 Co2'
_cell_volume   107.50887992
_cell_formula_units_Z   2
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  0.17378400  0.34756700  0.25000000  1.0
  Li  Li1  1  0.65243300  0.82621600  0.25000000  1.0
  Li  Li2  1  0.17378400  0.82621600  0.25000000  1.0
  Li  Li3  1  0.82621600  0.65243300  0.75000000  1.0
  Li  Li4  1  0.34756700  0.17378400  0.75000000  1.0
  Li  Li5  1  0.82621600  0.17378400  0.75000000  1.0
  Co  Co6  1  0.33333300  0.66666700  0.75000000  1.0
  Co  Co7  1  0.66666700  0.33333300  0.25000000  1.0

Get direct link