Li7(CoO3)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-849462 · Space group: P-4n2 (#118)

Materials Project API

Basic Information

Formula

Li7(CoO3)2

MP-ID

mp-849462

Elements

Sites

Density

3.0445

g/cm³

Volume

286.29

Å³

Cell a

8.7480

Cell b

8.7480

Cell c

3.7410

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-4n2

Point Group

-42m

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 24)

2θ	d (Å)	I	hkl
14.32	6.1858	39.6	(1,1,0)
22.73	3.9122	31.5	(2,1,0)
25.90	3.4397	100.0	(1,0,1)
27.87	3.2011	30.7	(1,1,1)
32.36	2.7664	2.7	(3,1,0)
37.05	2.4263	6.6	(3,2,0)
37.74	2.3837	8.8	(2,2,1)
39.17	2.2999	5.6	(3,0,1)
40.56	2.2243	15.7	(3,1,1)
41.28	2.1870	35.9	(4,0,0)
42.61	2.1217	1.4	(4,1,0)
48.68	1.8705	13.9	(0,0,2)
49.38	1.8456	19.2	(4,1,1)
50.54	1.8058	2.9	(3,3,1)
51.01	1.7904	4.3	(1,1,2)
53.40	1.7156	9.2	(5,1,0)
54.37	1.6875	6.2	(2,1,2)
56.66	1.6245	1.9	(5,2,0)
58.21	1.5848	24.0	(4,3,1)
59.25	1.5595	4.5	(5,1,1)
59.80	1.5465	8.1	(4,4,0)
62.72	1.4814	3.6	(3,2,2)
64.83	1.4382	2.4	(6,1,0)
65.69	1.4215	15.6	(4,0,2)

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Energy Properties

Formation Energy/atom

-1.76460

eV/atom

Energy/atom

-5.58574

eV/atom

Energy above Hull

0.1227

eV/atom

Uncorrected Energy

-5.0925

eV/atom

Volume/atom

9.54

Å³

c/a Ratio

0.4276

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020960

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.467

Element Family

N/A

Solute Fraction

0.533

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.371

Family

Li-rich Multi-Component

Matrix Element

Li · 0.467

Related Tasks

Related computation task IDs (1)

aaaeciqk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849462

Reference Citation

The crystal structure and related material properties of Li7(CoO3)2 were obtained from the Materials Project database (MP-ID: mp-849462, 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_Li7(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.74802700
_cell_length_b   8.74802700
_cell_length_c   3.74096900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7(CoO3)2
_chemical_formula_sum   'Li14 Co4 O12'
_cell_volume   286.28878732
_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  0.50000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.32522000  0.61151100  0.21202300  1.0
  Li  Li2  1  0.15629600  0.65629600  0.75000000  1.0
  Li  Li3  1  0.61151100  0.67478000  0.78797700  1.0
  Li  Li4  1  0.65629600  0.84370400  0.25000000  1.0
  Li  Li5  1  0.11151100  0.82522000  0.28797700  1.0
  Li  Li6  1  0.82522000  0.88848900  0.71202300  1.0
  Li  Li7  1  0.00000000  0.00000000  0.00000000  1.0
  Li  Li8  1  0.17478000  0.11151100  0.71202300  1.0
  Li  Li9  1  0.88848900  0.17478000  0.28797700  1.0
  Li  Li10  1  0.34370400  0.15629600  0.25000000  1.0
  Li  Li11  1  0.38848900  0.32522000  0.78797700  1.0
  Li  Li12  1  0.84370400  0.34370400  0.75000000  1.0
  Li  Li13  1  0.67478000  0.38848900  0.21202300  1.0
  Co  Co14  1  0.38420900  0.88420900  0.75000000  1.0
  Co  Co15  1  0.61579100  0.11579100  0.75000000  1.0
  Co  Co16  1  0.88420900  0.61579100  0.25000000  1.0
  Co  Co17  1  0.11579100  0.38420900  0.25000000  1.0
  O  O18  1  0.10112100  0.60112100  0.25000000  1.0
  O  O19  1  0.66988500  0.61517100  0.27996600  1.0
  O  O20  1  0.38482900  0.66988500  0.72003400  1.0
  O  O21  1  0.88482900  0.83011500  0.22003400  1.0
  O  O22  1  0.16988500  0.88482900  0.77996600  1.0
  O  O23  1  0.60112100  0.89887900  0.75000000  1.0
  O  O24  1  0.39887900  0.10112100  0.75000000  1.0
  O  O25  1  0.83011500  0.11517100  0.77996600  1.0
  O  O26  1  0.11517100  0.16988500  0.22003400  1.0
  O  O27  1  0.61517100  0.33011500  0.72003400  1.0
  O  O28  1  0.33011500  0.38482900  0.27996600  1.0
  O  O29  1  0.89887900  0.39887900  0.25000000  1.0

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