Li4Cr3Co3(SbO8)2

High-Entropy Materials HEA

MP-ID: mp-758153 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Cr3Co3(SbO8)2

MP-ID

mp-758153

Elements

Sites

Density

5.0269

g/cm³

Volume

284.11

Å³

Cell a

5.8545

Cell b

5.8545

Cell c

9.5449

α Angle

89.40

β Angle

89.40

γ Angle

60.28

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
17.44	5.0845	10.1	(1,0,-1,0)
17.52	5.0625	5.7	(1,1,-2,0)
18.59	4.7721	25.9	(0,0,0,2)
19.73	4.4988	100.0	(1,0,-1,1)
19.75	4.4949	53.0	(1,1,-2,1)
19.84	4.4761	88.4	(1,0,-1,-1)
19.95	4.4500	41.7	(1,1,-2,-1)
25.50	3.4937	15.7	(1,1,-2,2)
25.52	3.4902	28.0	(1,0,-1,2)
25.68	3.4691	30.1	(1,0,-1,-2)
25.81	3.4517	13.1	(1,1,-2,-2)
30.41	2.9398	7.0	(1,-1,0,0)
30.54	2.9270	13.7	(2,1,-3,0)
33.07	2.7085	16.8	(1,1,-2,3)
33.13	2.7044	35.5	(1,0,-1,3)
33.31	2.6896	35.7	(1,0,-1,-3)
33.45	2.6791	19.5	(1,1,-2,-3)
35.31	2.5422	21.5	(2,0,-2,0)
35.46	2.5312	11.0	(2,2,-4,0)
35.82	2.5069	47.7	(2,1,-3,2)
35.88	2.5030	48.9	(1,-1,0,2)
36.17	2.4835	50.0	(2,1,-3,-2)
36.52	2.4603	29.7	(2,0,-2,1)
36.62	2.4541	15.8	(2,2,-4,1)

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Energy Properties

Formation Energy/atom

-2.01185

eV/atom

Energy/atom

-7.20544

eV/atom

Energy above Hull

0.0255

eV/atom

Uncorrected Energy

-6.4232

eV/atom

Volume/atom

10.15

Å³

c/a Ratio

1.6304

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

1.0565

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.170%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9741

smaller = more stable mixing

VEC

4.393

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.810

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtldo aaaecqgw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758153

Reference Citation

The crystal structure and related material properties of Li4Cr3Co3(SbO8)2 were obtained from the Materials Project database (MP-ID: mp-758153, 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_Li4Cr3Co3(SbO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85447633
_cell_length_b   5.85447633
_cell_length_c   9.54492704
_cell_angle_alpha   89.39861769
_cell_angle_beta   89.39861769
_cell_angle_gamma   60.28380091
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cr3Co3(SbO8)2
_chemical_formula_sum   'Li4 Cr3 Co3 Sb2 O16'
_cell_volume   284.10720972
_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  0.32972100  0.32972100  0.10131200  1.0
  Li  Li1  1  0.00575100  0.00575100  0.00816600  1.0
  Li  Li2  1  0.00483100  0.00483100  0.50563700  1.0
  Li  Li3  1  0.66391300  0.66391300  0.59704000  1.0
  Cr  Cr4  1  0.66073400  0.16966200  0.78541700  1.0
  Cr  Cr5  1  0.16966200  0.66073400  0.78541700  1.0
  Cr  Cr6  1  0.83056300  0.83056300  0.28575400  1.0
  Co  Co7  1  0.17148400  0.17148400  0.78490900  1.0
  Co  Co8  1  0.82998500  0.34144900  0.28547100  1.0
  Co  Co9  1  0.34144900  0.82998500  0.28547100  1.0
  Sb  Sb10  1  0.33297200  0.33297200  0.50907900  1.0
  Sb  Sb11  1  0.66528800  0.66528800  0.01321700  1.0
  O  O12  1  0.67585200  0.16480400  0.40395900  1.0
  O  O13  1  0.48194800  0.48194800  0.65473400  1.0
  O  O14  1  0.32934000  0.32934000  0.89264700  1.0
  O  O15  1  0.00598200  0.00598200  0.69172100  1.0
  O  O16  1  0.00656000  0.00656000  0.19406100  1.0
  O  O17  1  0.16480400  0.67585200  0.40395900  1.0
  O  O18  1  0.47568900  0.03373600  0.65864900  1.0
  O  O19  1  0.03373600  0.47568900  0.65864900  1.0
  O  O20  1  0.83667700  0.83667700  0.90779900  1.0
  O  O21  1  0.16391200  0.16391200  0.39813900  1.0
  O  O22  1  0.96353500  0.51145100  0.15971400  1.0
  O  O23  1  0.51145100  0.96353500  0.15971400  1.0
  O  O24  1  0.66105600  0.66105600  0.38873500  1.0
  O  O25  1  0.83782000  0.32895300  0.90318500  1.0
  O  O26  1  0.51660900  0.51660900  0.16636300  1.0
  O  O27  1  0.32895300  0.83782000  0.90318500  1.0

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