Li21(CoO4)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-850954 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

Li21(CoO4)4

MP-ID

mp-850954

Elements

Sites

Density

2.6345

g/cm³

Volume

803.62

Å³

Cell a

9.3743

Cell b

9.0891

Cell c

9.4319

α Angle

89.81

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
9.73	9.0890	2.6	(0,1,0)
16.50	5.3724	26.6	(1,1,1)
16.54	5.3602	33.6	(1,1,-1)
18.93	4.6871	2.4	(2,0,0)
19.53	4.5445	3.1	(0,2,0)
21.17	4.1974	69.3	(2,0,1)
21.20	4.1918	34.5	(0,1,2)
21.25	4.1802	33.0	(0,1,-2)
21.73	4.0893	100.0	(1,2,0)
23.24	3.8266	31.4	(1,1,2)
23.30	3.8178	31.2	(1,1,-2)
23.33	3.8129	45.5	(2,1,1)
23.36	3.8085	34.6	(2,1,-1)
23.69	3.7560	37.0	(1,2,1)
23.74	3.7477	34.6	(1,2,-1)
28.94	3.0857	2.7	(2,2,1)
28.98	3.0811	1.3	(2,2,-1)
31.56	2.8350	6.0	(1,1,3)
31.62	2.8297	4.9	(1,1,-3)
31.72	2.8207	7.8	(3,1,1)
31.74	2.8190	11.0	(3,1,-1)
32.45	2.7594	1.6	(1,3,1)
32.51	2.7545	1.7	(1,3,-1)
33.36	2.6862	50.9	(2,2,2)

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Energy Properties

Formation Energy/atom

-1.89262

eV/atom

Energy/atom

-5.49721

eV/atom

Energy above Hull

0.0436

eV/atom

Uncorrected Energy

-5.0693

eV/atom

Volume/atom

9.80

Å³

c/a Ratio

1.0061

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

29.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.512

Element Family

Alkali-AlkEarth

Solute Fraction

0.488

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7898

J/mol·K

Ω Parameter

0.3277

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.306%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1588

smaller = more stable mixing

VEC

2.951

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.131

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (2)

aaabvnen aaaedzaq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850954

Reference Citation

The crystal structure and related material properties of Li21(CoO4)4 were obtained from the Materials Project database (MP-ID: mp-850954, 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_Li21(CoO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.37424600
_cell_length_b   9.08905300
_cell_length_c   9.43184988
_cell_angle_alpha   89.80633171
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li21(CoO4)4
_chemical_formula_sum   'Li42 Co8 O32'
_cell_volume   803.61749124
_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  0.11406500  0.88814000  0.36405800  1.0
  Li  Li1  1  0.89121600  0.88273700  0.13505700  1.0
  Li  Li2  1  0.88593500  0.88814000  0.86405800  1.0
  Li  Li3  1  0.10878400  0.88273700  0.63505700  1.0
  Li  Li4  1  0.35818800  0.87927900  0.15985400  1.0
  Li  Li5  1  0.64181200  0.87927900  0.65985400  1.0
  Li  Li6  1  0.62787100  0.84742000  0.10181600  1.0
  Li  Li7  1  0.37212900  0.84742000  0.60181600  1.0
  Li  Li8  1  0.13689100  0.67259800  0.11488100  1.0
  Li  Li9  1  0.86310900  0.67259800  0.61488100  1.0
  Li  Li10  1  0.38188700  0.65566400  0.39256700  1.0
  Li  Li11  1  0.40861300  0.63308900  0.11976500  1.0
  Li  Li12  1  0.61811300  0.65566400  0.89256700  1.0
  Li  Li13  1  0.59138700  0.63308900  0.61976500  1.0
  Li  Li14  1  0.86696800  0.61249600  0.13903200  1.0
  Li  Li15  1  0.13303200  0.61249600  0.63903200  1.0
  Li  Li16  1  0.85444000  0.64844900  0.37772900  1.0
  Li  Li17  1  0.14556000  0.64844900  0.87772900  1.0
  Li  Li18  1  0.61939400  0.60429900  0.35261200  1.0
  Li  Li19  1  0.38060600  0.60429900  0.85261200  1.0
  Li  Li20  1  0.11404000  0.39398400  0.14897600  1.0
  Li  Li21  1  0.88596000  0.39398400  0.64897600  1.0
  Li  Li22  1  0.35494600  0.38635800  0.11496000  1.0
  Li  Li23  1  0.64505400  0.38635800  0.61496000  1.0
  Li  Li24  1  0.89692200  0.37113500  0.37956300  1.0
  Li  Li25  1  0.36702900  0.38042700  0.36157000  1.0
  Li  Li26  1  0.10307800  0.37113500  0.87956300  1.0
  Li  Li27  1  0.63297100  0.38042700  0.86157000  1.0
  Li  Li28  1  0.87068100  0.33743300  0.11324900  1.0
  Li  Li29  1  0.12931900  0.33743300  0.61324900  1.0
  Li  Li30  1  0.63124700  0.33162600  0.37470600  1.0
  Li  Li31  1  0.36875300  0.33162600  0.87470600  1.0
  Li  Li32  1  0.13510700  0.16126100  0.39508900  1.0
  Li  Li33  1  0.37136400  0.13493600  0.10745700  1.0
  Li  Li34  1  0.86489300  0.16126100  0.89508900  1.0
  Li  Li35  1  0.62863600  0.13493600  0.60745700  1.0
  Li  Li36  1  0.62799400  0.11973300  0.13726300  1.0
  Li  Li37  1  0.39504500  0.11609900  0.37413100  1.0
  Li  Li38  1  0.37200600  0.11973300  0.63726300  1.0
  Li  Li39  1  0.60495500  0.11609900  0.87413100  1.0
  Li  Li40  1  0.86502100  0.10117300  0.34785900  1.0
  Li  Li41  1  0.13497900  0.10117300  0.84785900  1.0
  Co  Co42  1  0.61951900  0.88863800  0.37852700  1.0
  Co  Co43  1  0.38048100  0.88863800  0.87852700  1.0
  Co  Co44  1  0.11880900  0.60648400  0.37544200  1.0
  Co  Co45  1  0.88119100  0.60648400  0.87544200  1.0
  Co  Co46  1  0.61847500  0.39758800  0.12105200  1.0
  Co  Co47  1  0.38152500  0.39758800  0.62105200  1.0
  Co  Co48  1  0.10334000  0.11084900  0.12428500  1.0
  Co  Co49  1  0.89666000  0.11084900  0.62428500  1.0
  O  O50  1  0.48922900  0.99009600  0.01161700  1.0
  O  O51  1  0.51077100  0.99009600  0.51161700  1.0
  O  O52  1  0.73347100  0.97400700  0.24389600  1.0
  O  O53  1  0.26652900  0.97400700  0.74389600  1.0
  O  O54  1  0.71492200  0.74458700  0.49557300  1.0
  O  O55  1  0.50431100  0.75808600  0.25776800  1.0
  O  O56  1  0.28507800  0.74458700  0.99557300  1.0
  O  O57  1  0.49568900  0.75808600  0.75776800  1.0
  O  O58  1  0.78150500  0.74134600  0.99432100  1.0
  O  O59  1  0.21849500  0.74134600  0.49432100  1.0
  O  O60  1  0.00258900  0.72975500  0.25738000  1.0
  O  O61  1  0.99741100  0.72975500  0.75738000  1.0
  O  O62  1  0.25199100  0.52762400  0.24629500  1.0
  O  O63  1  0.74800900  0.52762400  0.74629500  1.0
  O  O64  1  0.00507100  0.51702400  0.00506000  1.0
  O  O65  1  0.99492900  0.51702400  0.50506000  1.0
  O  O66  1  0.51024100  0.49106000  0.48484400  1.0
  O  O67  1  0.48975900  0.49106000  0.98484400  1.0
  O  O68  1  0.75978300  0.47889300  0.25733300  1.0
  O  O69  1  0.24021700  0.47889300  0.75733300  1.0
  O  O70  1  0.48642000  0.26139200  0.23352100  1.0
  O  O71  1  0.22293200  0.25346300  0.01337000  1.0
  O  O72  1  0.27956100  0.25403600  0.50090600  1.0
  O  O73  1  0.51358000  0.26139200  0.73352100  1.0
  O  O74  1  0.00045100  0.24489500  0.24668900  1.0
  O  O75  1  0.77706800  0.25346300  0.51337000  1.0
  O  O76  1  0.72043900  0.25403600  0.00090600  1.0
  O  O77  1  0.99954900  0.24489500  0.74668900  1.0
  O  O78  1  0.23671100  0.02925800  0.24669000  1.0
  O  O79  1  0.76328900  0.02925800  0.74669000  1.0
  O  O80  1  0.00772100  0.02019300  0.49552300  1.0
  O  O81  1  0.99227900  0.02019300  0.99552300  1.0

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