Li5Co5(SbO6)2

High-Entropy Materials HEA

MP-ID: mp-771036 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li5Co5(SbO6)2

MP-ID

mp-771036

Elements

Sites

Density

5.3074

g/cm³

Volume

239.31

Å³

Cell a

5.3110

Cell b

5.3110

Cell c

10.0506

α Angle

84.22

β Angle

84.22

γ Angle

120.45

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
8.99	9.8420	10.8	(0,0,1)
18.03	4.9210	70.1	(0,0,2)
19.25	4.6099	51.7	(1,-1,0)
19.70	4.5062	4.8	(1,0,0)
20.17	4.4024	4.7	(1,0,1)
21.28	4.1747	2.4	(1,-1,1)
23.12	3.8477	62.9	(1,0,-1)
24.31	3.6614	2.7	(1,0,2)
26.49	3.3643	2.7	(1,-1,2)
27.18	3.2807	1.0	(0,0,3)
29.14	3.0644	1.8	(1,0,-2)
30.74	2.9082	26.7	(1,0,3)
33.94	2.6411	1.3	(2,-1,0)
34.23	2.6197	23.3	(2,-1,1)
34.74	2.5825	12.8	(1,1,0)
35.84	2.5052	19.5	(1,1,2)
36.11	2.4872	38.0	(2,-1,-1)
36.52	2.4605	18.5	(0,0,4)
36.92	2.4346	1.7	(2,-1,2)
39.08	2.3050	5.6	(2,-2,0)
40.18	2.2442	1.1	(2,-2,1)
41.00	2.2012	11.0	(2,0,2)
41.61	2.1707	10.7	(1,-1,4)
41.62	2.1701	100.0	(2,-1,3)

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Energy Properties

Formation Energy/atom

-1.72931

eV/atom

Energy/atom

-6.43119

eV/atom

Energy above Hull

0.0777

eV/atom

Uncorrected Energy

-5.7464

eV/atom

Volume/atom

9.97

Å³

c/a Ratio

1.8924

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9953

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2072

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0370

J/mol·K

Ω Parameter

0.4942

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.856%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0099

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.486

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8708

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefhva

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771036

Reference Citation

The crystal structure and related material properties of Li5Co5(SbO6)2 were obtained from the Materials Project database (MP-ID: mp-771036, 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_Li5Co5(SbO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31099632
_cell_length_b   5.31099632
_cell_length_c   10.05055175
_cell_angle_alpha   84.22365006
_cell_angle_beta   84.22365006
_cell_angle_gamma   120.45354728
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Co5(SbO6)2
_chemical_formula_sum   'Li5 Co5 Sb2 O12'
_cell_volume   239.30990237
_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  0.83075300  0.67248600  0.75415700  1.0
  Li  Li1  1  0.66573500  0.82991600  0.24247000  1.0
  Li  Li2  1  0.32751400  0.16924700  0.24584300  1.0
  Li  Li3  1  0.17008400  0.33426500  0.75753000  1.0
  Li  Li4  1  0.08160400  0.91839600  0.00000000  1.0
  Co  Co5  1  0.92345800  0.07654200  0.50000000  1.0
  Co  Co6  1  0.99120900  0.50351500  0.24945100  1.0
  Co  Co7  1  0.49648500  0.00879100  0.75054900  1.0
  Co  Co8  1  0.58942200  0.41057800  0.50000000  1.0
  Co  Co9  1  0.41275600  0.58724400  0.00000000  1.0
  Sb  Sb10  1  0.74464700  0.25535300  0.00000000  1.0
  Sb  Sb11  1  0.25699100  0.74300900  0.50000000  1.0
  O  O12  1  0.01707800  0.21901300  0.11948400  1.0
  O  O13  1  0.78098700  0.98292200  0.88051600  1.0
  O  O14  1  0.89993800  0.37934600  0.61681300  1.0
  O  O15  1  0.62065400  0.10006200  0.38318700  1.0
  O  O16  1  0.70013200  0.52085200  0.11913700  1.0
  O  O17  1  0.47914800  0.29986800  0.88086300  1.0
  O  O18  1  0.52669200  0.70978000  0.62144000  1.0
  O  O19  1  0.29022000  0.47330800  0.37856000  1.0
  O  O20  1  0.38763500  0.89050400  0.11783700  1.0
  O  O21  1  0.10949600  0.61236500  0.88216300  1.0
  O  O22  1  0.20556100  0.00820100  0.61870700  1.0
  O  O23  1  0.99179900  0.79443900  0.38129300  1.0

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