Li3Co

传统材料 TRA

MP-ID: mp-976017 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Li3Co

MP-ID

mp-976017

Elements

Sites

Density

2.3514

g/cm³

Volume

56.32

Å³

Cell a

4.7215

Cell b

4.7215

Cell c

4.7215

α Angle

132.39

β Angle

132.39

γ Angle

69.62

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 23)

2θ	d (Å)	I	hkl
22.94	3.8766	34.3	(1,1,-1)
26.05	3.4207	100.0	(1,0,0)
33.24	2.6953	26.2	(0,0,1)
40.77	2.2130	53.9	(1,1,0)
42.25	2.1391	26.2	(2,1,-1)
46.87	1.9383	8.8	(2,2,-2)
47.72	1.9059	16.7	(1,-1,1)
53.58	1.7103	12.3	(2,0,0)
55.17	1.6649	22.3	(1,0,1)
58.67	1.5736	9.1	(2,2,-1)
64.92	1.4363	6.5	(3,2,-2)
65.61	1.4230	12.6	(2,1,0)
69.12	1.3590	10.1	(3,1,-1)
69.79	1.3476	4.9	(0,0,2)
73.25	1.2922	1.1	(3,3,-3)
74.55	1.2729	4.2	(1,1,1)
75.88	1.2538	4.0	(2,-1,1)
79.52	1.2054	3.5	(1,-1,2)
82.85	1.1652	5.8	(3,3,-2)
84.10	1.1510	11.2	(2,0,1)
84.46	1.1471	5.9	(3,2,-1)
85.08	1.1402	2.9	(3,0,0)
88.33	1.1065	5.0	(2,2,0)

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Energy Properties

Formation Energy/atom

0.32882

eV/atom

Energy/atom

-4.76976

eV/atom

Energy above Hull

0.3288

eV/atom

Uncorrected Energy

-2.8799

eV/atom

Volume/atom

14.08

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9994

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017740

μB/Å³

Elastic Properties

K_VRH

-83.570

GPa

G_VRH

14.761

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-5.662

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-1.776

Lame λ

-93.411

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)

aaacdnyd aaadxyly

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976017

Reference Citation

The crystal structure and related material properties of Li3Co were obtained from the Materials Project database (MP-ID: mp-976017, 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_Li3Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72146569
_cell_length_b   4.72146569
_cell_length_c   4.72146569
_cell_angle_alpha   132.38610712
_cell_angle_beta   132.38610712
_cell_angle_gamma   69.61989203
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Co
_chemical_formula_sum   'Li3 Co1'
_cell_volume   56.32270167
_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  0.75000000  0.25000000  0.50000000  1.0
  Li  Li1  1  0.25000000  0.75000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co3  1  0.00000000  0.00000000  0.00000000  1.0

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