Li(CoO2)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-997539 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li(CoO2)3

MP-ID

mp-997539

Elements

Sites

Density

4.3640

g/cm³

Volume

212.89

Å³

Cell a

4.9138

Cell b

4.9319

Cell c

10.4674

α Angle

90.35

β Angle

103.24

γ Angle

119.46

Space Group

Point Group

Crystal System

Triclinic

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 24)

2θ	d (Å)	I	hkl
17.58	5.0444	100.0	(0,0,2)
35.59	2.5222	4.5	(0,0,4)
36.20	2.4815	1.8	(1,1,-1)
36.44	2.4658	1.6	(1,-2,0)
36.58	2.4568	1.5	(2,-1,-1)
37.28	2.4119	5.1	(1,1,0)
37.35	2.4075	5.1	(1,1,-2)
37.52	2.3970	5.0	(1,-2,1)
37.58	2.3935	5.0	(1,-2,-1)
37.62	2.3909	4.8	(2,-1,0)
37.75	2.3832	4.8	(2,-1,-2)
40.45	2.2301	3.0	(1,1,1)
40.58	2.2232	2.8	(1,1,-3)
40.68	2.2180	2.6	(1,-2,2)
40.74	2.2148	2.6	(2,-1,1)
40.78	2.2125	2.6	(1,-2,-2)
40.97	2.2027	2.5	(2,-1,-3)
45.33	2.0005	5.2	(1,1,2)
45.51	1.9930	5.1	(1,1,-4)
45.55	1.9915	5.2	(1,-2,3)
45.58	1.9904	5.2	(2,-1,2)
45.69	1.9856	5.3	(1,-2,-3)
45.90	1.9772	5.2	(2,-1,-4)
51.57	1.7724	1.7	(1,1,3)

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Energy Properties

Formation Energy/atom

-1.26765

eV/atom

Energy/atom

-6.56735

eV/atom

Energy above Hull

0.1086

eV/atom

Uncorrected Energy

-5.6637

eV/atom

Volume/atom

10.64

Å³

c/a Ratio

2.1302

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9285

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.519

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (1)

aaaczwan

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-997539

Reference Citation

The crystal structure and related material properties of Li(CoO2)3 were obtained from the Materials Project database (MP-ID: mp-997539, 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…

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Raw CIF Data

# generated using pymatgen
data_Li(CoO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91377900
_cell_length_b   4.93188671
_cell_length_c   10.46737895
_cell_angle_alpha   90.34910676
_cell_angle_beta   103.23708695
_cell_angle_gamma   119.45816014
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(CoO2)3
_chemical_formula_sum   'Li2 Co6 O12'
_cell_volume   212.88567049
_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  0.83173300  0.07631700  0.24504800  1.0
  Li  Li1  1  0.16710000  0.90581300  0.74598400  1.0
  Co  Co2  1  0.33734000  0.00064000  0.00425600  1.0
  Co  Co3  1  0.00278400  0.16897000  0.50711600  1.0
  Co  Co4  1  0.99705700  0.33444500  0.99560400  1.0
  Co  Co5  1  0.65443300  0.49438200  0.49151900  1.0
  Co  Co6  1  0.66257000  0.66853500  0.99704400  1.0
  Co  Co7  1  0.33361900  0.83387700  0.49776100  1.0
  O  O8  1  0.05017300  0.03191800  0.09453900  1.0
  O  O9  1  0.60979000  0.11650900  0.40046400  1.0
  O  O10  1  0.38424000  0.18013000  0.59888300  1.0
  O  O11  1  0.27180600  0.29773400  0.90483900  1.0
  O  O12  1  0.73458600  0.36732100  0.09430600  1.0
  O  O13  1  0.24796500  0.45613300  0.40193700  1.0
  O  O14  1  0.07110300  0.54428300  0.59655900  1.0
  O  O15  1  0.94128100  0.64380200  0.90411700  1.0
  O  O16  1  0.42152800  0.71304300  0.10085100  1.0
  O  O17  1  0.73467700  0.87903700  0.59860500  1.0
  O  O18  1  0.95323400  0.82903900  0.40184500  1.0
  O  O19  1  0.57993000  0.95154700  0.89868900  1.0

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