Li4Co5Sb3O16

High-Entropy Materials HEA

MP-ID: mp-771118 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Co5Sb3O16

MP-ID

mp-771118

Elements

Sites

Density

5.1627

g/cm³

Volume

303.53

Å³

Cell a

6.0070

Cell b

6.0070

Cell c

9.7154

α Angle

89.51

β Angle

89.51

γ Angle

59.98

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
9.10	9.7150	3.5	(0,0,0,1)
17.04	5.2025	11.3	(1,1,-2,0)
17.05	5.2012	3.2	(1,0,-1,0)
18.26	4.8575	100.0	(0,0,0,2)
19.27	4.6051	28.7	(1,1,-2,1)
19.32	4.5947	33.0	(1,0,-1,1)
19.40	4.5761	20.8	(1,0,-1,-1)
19.43	4.5677	9.4	(1,1,-2,-1)
24.96	3.5679	8.7	(1,1,-2,2)
25.02	3.5587	12.0	(1,0,-1,2)
25.15	3.5414	8.4	(1,0,-1,-2)
25.21	3.5332	10.0	(1,1,-2,-2)
31.18	2.8688	8.7	(1,-1,0,1)
32.42	2.7614	5.1	(1,1,-2,3)
32.50	2.7551	9.6	(1,0,-1,3)
32.65	2.7430	13.6	(1,0,-1,-3)
32.72	2.7372	7.5	(1,1,-2,-3)
34.48	2.6012	7.9	(2,2,-4,0)
34.49	2.6006	12.9	(2,0,-2,0)
34.99	2.5643	17.0	(2,1,-3,2)
35.14	2.5541	16.2	(1,-1,0,2)
35.27	2.5449	16.5	(2,1,-3,-2)
35.64	2.5189	12.0	(2,2,-4,1)
35.70	2.5152	27.5	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-1.74320

eV/atom

Energy/atom

-6.55952

eV/atom

Energy above Hull

0.0781

eV/atom

Uncorrected Energy

-5.8745

eV/atom

Volume/atom

10.84

Å³

c/a Ratio

1.6174

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9834

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.026300

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

1.1447

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5172

J/mol·K

Ω Parameter

0.6613

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.503%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9483

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.321

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8257

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfvn aaadyuch

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771118

Reference Citation

The crystal structure and related material properties of Li4Co5Sb3O16 were obtained from the Materials Project database (MP-ID: mp-771118, 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_Li4Co5Sb3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.00700817
_cell_length_b   6.00700817
_cell_length_c   9.71541870
_cell_angle_alpha   89.51411559
_cell_angle_beta   89.51411559
_cell_angle_gamma   59.98109947
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Co5Sb3O16
_chemical_formula_sum   'Li4 Co5 Sb3 O16'
_cell_volume   303.53238641
_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  0.66792900  0.66792900  0.12225100  1.0
  Li  Li1  1  0.97989300  0.97989300  0.00977800  1.0
  Li  Li2  1  0.98676400  0.98676400  0.49481100  1.0
  Li  Li3  1  0.33119000  0.33119000  0.60129200  1.0
  Co  Co4  1  0.67175900  0.67175900  0.49322200  1.0
  Co  Co5  1  0.83296000  0.83296000  0.78302400  1.0
  Co  Co6  1  0.34978300  0.34978300  0.01860600  1.0
  Co  Co7  1  0.16945600  0.66256900  0.28576900  1.0
  Co  Co8  1  0.66256900  0.16945600  0.28576900  1.0
  Sb  Sb9  1  0.33903400  0.83453700  0.78503400  1.0
  Sb  Sb10  1  0.83453700  0.33903400  0.78503400  1.0
  Sb  Sb11  1  0.16998200  0.16998200  0.28460900  1.0
  O  O12  1  0.31418700  0.83889300  0.39574400  1.0
  O  O13  1  0.51358900  0.51358900  0.66466800  1.0
  O  O14  1  0.66018100  0.66018100  0.90328000  1.0
  O  O15  1  0.00811200  0.00811200  0.67802300  1.0
  O  O16  1  0.99606300  0.99606300  0.19098900  1.0
  O  O17  1  0.83889300  0.31418700  0.39574400  1.0
  O  O18  1  0.51048200  0.96902800  0.66424400  1.0
  O  O19  1  0.96902800  0.51048200  0.66424400  1.0
  O  O20  1  0.15835500  0.15835500  0.90286100  1.0
  O  O21  1  0.84036200  0.84036200  0.38501400  1.0
  O  O22  1  0.03796100  0.49122700  0.16720900  1.0
  O  O23  1  0.49122700  0.03796100  0.16720900  1.0
  O  O24  1  0.33777900  0.33777900  0.39065700  1.0
  O  O25  1  0.16739800  0.68299000  0.89648500  1.0
  O  O26  1  0.48097300  0.48097300  0.18005600  1.0
  O  O27  1  0.68299000  0.16739800  0.89648500  1.0

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