Li4Nb2Co3Sb3O16

High-Entropy Materials HEA

MP-ID: mp-774912 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Nb2Co3Sb3O16

MP-ID

mp-774912

Elements

Sites

Density

5.0440

g/cm³

Volume

333.05

Å³

Cell a

6.2071

Cell b

6.2175

Cell c

9.9079

α Angle

89.29

β Angle

89.27

γ Angle

60.59

Space Group

Point Group

Crystal System

Triclinic

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
8.93	9.9068	5.8	(0,0,1)
16.37	5.4160	3.0	(0,1,0)
16.39	5.4068	1.3	(1,0,0)
16.53	5.3635	18.0	(1,1,0)
17.91	4.9534	100.0	(0,0,2)
18.62	4.7664	22.3	(0,1,1)
18.64	4.7613	34.0	(1,0,1)
18.70	4.7456	16.3	(1,1,1)
18.73	4.7381	44.0	(0,1,-1)
18.76	4.7309	42.6	(1,0,-1)
18.93	4.6881	68.2	(1,1,-1)
24.26	3.6682	12.1	(0,1,2)
24.28	3.6663	9.7	(1,0,2)
24.28	3.6657	24.6	(1,1,2)
24.44	3.6424	17.6	(0,1,-2)
24.46	3.6386	15.0	(1,0,-2)
24.64	3.6128	16.4	(1,1,-2)
27.00	3.3023	2.1	(0,0,3)
29.90	2.9880	8.6	(1,-1,1)
29.91	2.9875	6.8	(1,-1,-1)
31.61	2.8305	19.3	(1,1,3)
31.63	2.8284	16.9	(0,1,3)
31.64	2.8278	18.6	(1,0,3)
31.84	2.8107	9.5	(0,1,-3)

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Energy Properties

Formation Energy/atom

-2.08147

eV/atom

Energy/atom

-7.10979

eV/atom

Energy above Hull

0.1043

eV/atom

Uncorrected Energy

-6.5417

eV/atom

Volume/atom

11.89

Å³

c/a Ratio

1.5962

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.1119

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024360

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

0.9174

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.417%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9674

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.635

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjzc aaadyzxj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774912

Reference Citation

The crystal structure and related material properties of Li4Nb2Co3Sb3O16 were obtained from the Materials Project database (MP-ID: mp-774912, 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_Li4Nb2Co3Sb3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.20707500
_cell_length_b   6.21753094
_cell_length_c   9.90787992
_cell_angle_alpha   89.28792319
_cell_angle_beta   89.26991283
_cell_angle_gamma   60.58662162
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Nb2Co3Sb3O16
_chemical_formula_sum   'Li4 Nb2 Co3 Sb3 O16'
_cell_volume   333.04822532
_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  0.67604800  0.66733100  0.89656000  1.0
  Li  Li1  1  0.98010700  0.99490200  0.98487300  1.0
  Li  Li2  1  0.98072300  0.00330900  0.50120800  1.0
  Li  Li3  1  0.33945200  0.32280300  0.40714400  1.0
  Nb  Nb4  1  0.67782500  0.67199800  0.49816700  1.0
  Nb  Nb5  1  0.33640400  0.36013100  0.97779100  1.0
  Co  Co6  1  0.83738600  0.82946000  0.21111000  1.0
  Co  Co7  1  0.17238800  0.65809200  0.71064600  1.0
  Co  Co8  1  0.66258000  0.17151000  0.71519800  1.0
  Sb  Sb9  1  0.33609500  0.83797300  0.21728200  1.0
  Sb  Sb10  1  0.82725100  0.34479100  0.21540800  1.0
  Sb  Sb11  1  0.17659300  0.16689100  0.71475500  1.0
  O  O12  1  0.34344000  0.83719500  0.59082000  1.0
  O  O13  1  0.54005900  0.49395900  0.35398200  1.0
  O  O14  1  0.68939900  0.65203800  0.10135300  1.0
  O  O15  1  0.96877400  0.02511100  0.31655300  1.0
  O  O16  1  0.99939600  0.99854500  0.79872700  1.0
  O  O17  1  0.85311600  0.33674400  0.59460600  1.0
  O  O18  1  0.52654600  0.95041900  0.35116400  1.0
  O  O19  1  0.96233500  0.50533400  0.34196300  1.0
  O  O20  1  0.14178600  0.18752200  0.09611400  1.0
  O  O21  1  0.84003400  0.81863400  0.58894800  1.0
  O  O22  1  0.04124300  0.46878400  0.84001200  1.0
  O  O23  1  0.46428800  0.03731300  0.85182900  1.0
  O  O24  1  0.34280200  0.32568300  0.60849500  1.0
  O  O25  1  0.13666000  0.66082800  0.07849800  1.0
  O  O26  1  0.48624500  0.47820700  0.84786100  1.0
  O  O27  1  0.66072300  0.19479100  0.09677200  1.0

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