Li3CrCo3O8

高熵材料 HEA

MP-ID: mp-849768 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li3CrCo3O8

MP-ID

mp-849768

Elements

Sites

Density

4.6213

g/cm³

Volume

135.68

Å³

Cell a

5.8480

Cell b

5.8480

Cell c

5.8480

α Angle

58.23

β Angle

58.23

γ Angle

58.23

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.34	4.8377	100.0	(1,1,1)
37.00	2.4295	34.0	(1,1,-1)
37.17	2.4189	4.6	(2,2,2)
38.59	2.3334	7.0	(2,0,0)
38.59	2.3334	3.5	(0,0,2)
44.44	2.0385	59.7	(2,2,0)
48.46	1.8786	10.4	(3,1,1)
57.12	1.6126	1.4	(3,3,3)
58.15	1.5865	14.1	(3,3,1)
63.70	1.4609	15.8	(4,2,2)
65.62	1.4227	5.3	(2,-2,0)
65.62	1.4227	10.6	(2,0,-2)
68.78	1.3649	4.2	(3,-1,1)
68.78	1.3649	8.4	(3,1,-1)
76.12	1.2505	2.5	(4,4,2)
77.80	1.2277	2.2	(3,-1,-1)
77.80	1.2277	1.1	(1,1,-3)
77.90	1.2263	1.3	(4,0,2)
77.90	1.2263	2.5	(4,2,0)
78.79	1.2147	1.1	(2,-2,2)
79.20	1.2094	2.2	(4,4,4)
82.72	1.1667	4.8	(4,0,0)
82.72	1.1667	2.4	(0,0,4)
83.03	1.1632	5.2	(5,3,3)

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Energy Properties

Formation Energy/atom

-1.76141

eV/atom

Energy/atom

-6.85232

eV/atom

Energy above Hull

0.0605

eV/atom

Uncorrected Energy

-6.0251

eV/atom

Volume/atom

9.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014740

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

0.6266

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.103%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0281

smaller = more stable mixing

VEC

4.533

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.522

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8365

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzohg aaaefyuw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849768

Reference Citation

The crystal structure and related material properties of Li3CrCo3O8 were obtained from the Materials Project database (MP-ID: mp-849768, 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_Li3CrCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84796443
_cell_length_b   5.84796443
_cell_length_c   5.84796434
_cell_angle_alpha   58.23076253
_cell_angle_beta   58.23076253
_cell_angle_gamma   58.23077046
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3CrCo3O8
_chemical_formula_sum   'Li3 Cr1 Co3 O8'
_cell_volume   135.68413369
_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  0.00000000  0.50000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.00000000  1.0
  Cr  Cr3  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co4  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co5  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co6  1  0.50000000  0.50000000  0.00000000  1.0
  O  O7  1  0.76344000  0.76344000  0.25951800  1.0
  O  O8  1  0.76344000  0.25951800  0.76344000  1.0
  O  O9  1  0.25951800  0.76344000  0.76344000  1.0
  O  O10  1  0.26212600  0.26212600  0.26212600  1.0
  O  O11  1  0.73787400  0.73787400  0.73787400  1.0
  O  O12  1  0.74048200  0.23656000  0.23656000  1.0
  O  O13  1  0.23656000  0.74048200  0.23656000  1.0
  O  O14  1  0.23656000  0.23656000  0.74048200  1.0

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