Li4Co3Ni3(SbO8)2

High-Entropy Materials HEA

MP-ID: mp-757843 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Co3Ni3(SbO8)2

MP-ID

mp-757843

Elements

Sites

Density

5.2808

g/cm³

Volume

276.77

Å³

Cell a

5.8169

Cell b

5.8169

Cell c

9.5016

α Angle

88.43

β Angle

88.43

γ Angle

59.46

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
17.57	5.0486	5.2	(1,1,-2,0)
17.71	5.0094	5.8	(1,0,-1,0)
18.69	4.7484	36.8	(0,0,0,2)
19.65	4.5173	47.1	(1,1,-2,1)
19.91	4.4597	100.0	(1,0,-1,1)
20.17	4.4025	95.5	(1,0,-1,-1)
20.18	4.4007	46.3	(1,1,-2,-1)
25.34	3.5147	20.1	(1,1,-2,2)
25.65	3.4735	29.9	(1,0,-1,2)
26.06	3.4196	29.1	(1,0,-1,-2)
26.17	3.4057	14.8	(1,1,-2,-2)
30.75	2.9072	11.6	(2,1,-3,0)
31.00	2.8848	5.7	(1,-1,0,0)
32.92	2.7209	20.5	(1,1,-2,3)
33.24	2.6952	40.1	(1,0,-1,3)
33.73	2.6574	37.6	(1,0,-1,-3)
33.89	2.6447	18.8	(1,1,-2,-3)
35.56	2.5243	11.2	(2,2,-4,0)
35.77	2.5101	51.0	(2,1,-3,2)
35.85	2.5047	25.6	(2,0,-2,0)
36.44	2.4655	48.2	(1,-1,0,2)
36.54	2.4589	20.3	(2,2,-4,1)
36.68	2.4499	51.0	(2,1,-3,-2)
36.97	2.4313	34.9	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-1.59487

eV/atom

Energy/atom

-6.37351

eV/atom

Energy above Hull

0.0654

eV/atom

Uncorrected Energy

-5.5332

eV/atom

Volume/atom

9.88

Å³

c/a Ratio

1.6335

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9851

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032460

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

0.9492

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.980%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9502

smaller = more stable mixing

VEC

4.821

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.930

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywmk aaacygil

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757843

Reference Citation

The crystal structure and related material properties of Li4Co3Ni3(SbO8)2 were obtained from the Materials Project database (MP-ID: mp-757843, 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_Li4Co3Ni3(SbO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81685934
_cell_length_b   5.81685934
_cell_length_c   9.50161034
_cell_angle_alpha   88.43054952
_cell_angle_beta   88.43054952
_cell_angle_gamma   59.46268648
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Co3Ni3(SbO8)2
_chemical_formula_sum   'Li4 Co3 Ni3 Sb2 O16'
_cell_volume   276.76545131
_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  0.66296200  0.66296200  0.09917800  1.0
  Li  Li1  1  0.00275300  0.00275300  0.00821000  1.0
  Li  Li2  1  0.00458100  0.00458100  0.50804300  1.0
  Li  Li3  1  0.33338100  0.33338100  0.59951100  1.0
  Co  Co4  1  0.34002100  0.83104900  0.78516300  1.0
  Co  Co5  1  0.83104900  0.34002100  0.78516300  1.0
  Co  Co6  1  0.17127600  0.17127600  0.28482400  1.0
  Ni  Ni7  1  0.83190700  0.83190700  0.78679000  1.0
  Ni  Ni8  1  0.16870200  0.66342300  0.28589800  1.0
  Ni  Ni9  1  0.66342300  0.16870200  0.28589800  1.0
  Sb  Sb10  1  0.66927300  0.66927300  0.51366400  1.0
  Sb  Sb11  1  0.32959300  0.32959300  0.01046700  1.0
  O  O12  1  0.33214500  0.84335400  0.40524500  1.0
  O  O13  1  0.51663400  0.51663400  0.66636900  1.0
  O  O14  1  0.66612800  0.66612800  0.88306400  1.0
  O  O15  1  0.00142100  0.00142100  0.69694000  1.0
  O  O16  1  0.00641100  0.00641100  0.19792100  1.0
  O  O17  1  0.84335400  0.33214500  0.40524500  1.0
  O  O18  1  0.50912100  0.96960700  0.65826300  1.0
  O  O19  1  0.96960700  0.50912100  0.65826300  1.0
  O  O20  1  0.16220200  0.16220200  0.89695400  1.0
  O  O21  1  0.84396000  0.84396000  0.40592100  1.0
  O  O22  1  0.02531800  0.47294500  0.15609300  1.0
  O  O23  1  0.47294500  0.02531800  0.15609300  1.0
  O  O24  1  0.32879800  0.32879800  0.38180900  1.0
  O  O25  1  0.16450000  0.67814900  0.90637600  1.0
  O  O26  1  0.48002100  0.48002100  0.15860900  1.0
  O  O27  1  0.67814900  0.16450000  0.90637600  1.0

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