Li3Cr3CoO8

高熵材料 HEA

MP-ID: mp-877888 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Cr3CoO8

MP-ID

mp-877888

Elements

Sites

Density

4.2271

g/cm³

Volume

285.78

Å³

Cell a

5.0902

Cell b

5.8604

Cell c

10.5539

α Angle

106.02

β Angle

94.51

γ Angle

106.57

Space Group

P-1

Point Group

-1

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
18.46	4.8071	100.0	(1,0,0)
35.94	2.4990	3.7	(1,-2,-1)
35.94	2.4988	12.3	(0,0,4)
35.96	2.4976	42.0	(0,2,-3)
37.42	2.4036	3.9	(2,0,0)
37.51	2.3980	10.8	(0,2,1)
37.62	2.3907	14.8	(1,-2,3)
37.63	2.3905	3.3	(1,0,-4)
43.58	2.0768	22.4	(1,0,4)
43.62	2.0752	9.5	(1,2,-3)
43.68	2.0721	4.7	(2,-2,-1)
47.62	1.9096	16.6	(1,2,1)
47.80	1.9029	2.1	(2,-2,3)
47.82	1.9021	3.5	(2,0,-4)
57.52	1.6024	1.3	(3,0,0)
57.57	1.6011	4.7	(2,0,4)
57.61	1.5999	1.3	(2,2,-3)
57.74	1.5968	7.8	(3,-2,-1)
63.13	1.4727	3.4	(2,2,1)
63.35	1.4682	1.0	(3,-2,3)
63.38	1.4675	5.5	(3,0,-4)
63.48	1.4655	2.0	(1,-2,-5)
63.58	1.4633	2.0	(0,2,-7)
66.68	1.4026	1.7	(0,4,-2)

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Energy Properties

Formation Energy/atom

-0.57579

eV/atom

Energy/atom

-6.00266

eV/atom

Energy above Hull

1.6052

eV/atom

Uncorrected Energy

-5.1273

eV/atom

Volume/atom

9.53

Å³

c/a Ratio

2.0734

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9979

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.069980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6407

J/mol·K

Ω Parameter

0.9973

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.251%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0488

smaller = more stable mixing

VEC

4.133

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.514

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabxyqy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-877888

Reference Citation

The crystal structure and related material properties of Li3Cr3CoO8 were obtained from the Materials Project database (MP-ID: mp-877888, 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_Li3Cr3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09022000
_cell_length_b   5.86035066
_cell_length_c   10.55389335
_cell_angle_alpha   106.01739800
_cell_angle_beta   94.50745010
_cell_angle_gamma   106.57230330
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr3CoO8
_chemical_formula_sum   'Li6 Cr6 Co2 O16'
_cell_volume   285.77669273
_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  0.00000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.00264400  0.61420200  0.25295800  1.0
  Li  Li2  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li3  1  0.00664100  0.25834600  0.00269300  1.0
  Li  Li4  1  0.99735600  0.38579800  0.74704200  1.0
  Li  Li5  1  0.99335900  0.74165400  0.99730700  1.0
  Cr  Cr6  1  0.50070900  0.18614700  0.62383600  1.0
  Cr  Cr7  1  0.50914300  0.93581600  0.12757200  1.0
  Cr  Cr8  1  0.49929100  0.81385300  0.37616400  1.0
  Cr  Cr9  1  0.50516300  0.43414300  0.12865200  1.0
  Cr  Cr10  1  0.49085700  0.06418400  0.87242800  1.0
  Cr  Cr11  1  0.49483700  0.56585700  0.87134800  1.0
  Co  Co12  1  0.49232800  0.30875300  0.37581900  1.0
  Co  Co13  1  0.50767200  0.69124700  0.62418100  1.0
  O  O14  1  0.28541600  0.31398200  0.68243000  1.0
  O  O15  1  0.27328100  0.40993800  0.43822600  1.0
  O  O16  1  0.28746800  0.78076500  0.68290100  1.0
  O  O17  1  0.27347500  0.15274500  0.94432000  1.0
  O  O18  1  0.28937300  0.54936300  0.18986400  1.0
  O  O19  1  0.29129000  0.90246200  0.45031200  1.0
  O  O20  1  0.28982400  0.02991100  0.18839500  1.0
  O  O21  1  0.27843000  0.64980900  0.94570700  1.0
  O  O22  1  0.70871000  0.09753800  0.54968800  1.0
  O  O23  1  0.71458400  0.68601800  0.31757000  1.0
  O  O24  1  0.71253200  0.21923500  0.31709900  1.0
  O  O25  1  0.72671900  0.59006200  0.56177400  1.0
  O  O26  1  0.72652500  0.84725500  0.05568000  1.0
  O  O27  1  0.72157000  0.35019100  0.05429300  1.0
  O  O28  1  0.71017600  0.97008900  0.81160500  1.0
  O  O29  1  0.71062700  0.45063700  0.81013600  1.0

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