Li5Ni3(SbO5)2

High-Entropy Materials HEA

MP-ID: mp-804134 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li5Ni3(SbO5)2

MP-ID

mp-804134

Elements

Sites

Density

5.1274

g/cm³

Volume

198.94

Å³

Cell a

5.2399

Cell b

5.3626

Cell c

7.9227

α Angle

106.91

β Angle

102.76

γ Angle

101.80

Space Group

P-1

Point Group

-1

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
12.24	7.2329	24.7	(0,0,1)
17.90	4.9549	55.8	(0,1,-1)
18.05	4.9135	1.8	(0,1,0)
18.13	4.8940	10.2	(1,0,0)
18.60	4.7697	100.0	(1,0,-1)
21.63	4.1093	40.5	(1,-1,0)
24.45	3.6408	7.0	(1,-1,1)
24.62	3.6164	7.7	(0,0,2)
24.83	3.5857	5.6	(1,0,1)
24.91	3.5743	5.4	(0,1,-2)
25.24	3.5280	58.2	(0,1,1)
25.88	3.4423	5.2	(1,0,-2)
26.67	3.3422	1.2	(1,1,-1)
29.23	3.0553	29.9	(1,1,0)
29.65	3.0130	19.3	(1,1,-2)
32.26	2.7747	1.6	(1,-1,2)
33.71	2.6587	20.4	(1,-1,-2)
34.17	2.6244	13.5	(0,2,-1)
34.99	2.5647	11.5	(1,0,2)
35.02	2.5624	2.8	(2,0,-1)
35.22	2.5479	1.4	(0,1,-3)
35.87	2.5037	10.1	(1,-2,0)
35.98	2.4959	1.4	(2,-1,0)
36.28	2.4764	1.4	(1,0,-3)

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Energy Properties

Formation Energy/atom

0.97108

eV/atom

Energy/atom

-3.26005

eV/atom

Energy above Hull

2.8950

eV/atom

Uncorrected Energy

-2.5354

eV/atom

Volume/atom

9.95

Å³

c/a Ratio

1.5120

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.3483

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.011800

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

1.2080

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0431

J/mol·K

Ω Parameter

0.6397

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.539%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0440

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.699

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8714

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabttog aaabwbvr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-804134

Reference Citation

The crystal structure and related material properties of Li5Ni3(SbO5)2 were obtained from the Materials Project database (MP-ID: mp-804134, 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_Li5Ni3(SbO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23986000
_cell_length_b   5.36264358
_cell_length_c   7.92272192
_cell_angle_alpha   106.90686584
_cell_angle_beta   102.75707066
_cell_angle_gamma   101.80098846
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Ni3(SbO5)2
_chemical_formula_sum   'Li5 Ni3 Sb2 O10'
_cell_volume   198.94375467
_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  0.45830100  0.11514700  0.38450000  1.0
  Li  Li1  1  0.80300000  0.68404900  0.80818800  1.0
  Li  Li2  1  0.50000000  0.50000000  0.50000000  1.0
  Li  Li3  1  0.19700000  0.31595100  0.19181200  1.0
  Li  Li4  1  0.54169900  0.88485300  0.61550000  1.0
  Ni  Ni5  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni6  1  0.90951400  0.09914700  0.89779100  1.0
  Ni  Ni7  1  0.09048600  0.90085300  0.10220900  1.0
  Sb  Sb8  1  0.70238600  0.30077400  0.70234600  1.0
  Sb  Sb9  1  0.29761400  0.69922600  0.29765400  1.0
  O  O10  1  0.38205000  0.38839400  0.83536000  1.0
  O  O11  1  0.47055400  0.82779400  0.93863600  1.0
  O  O12  1  0.02741100  0.22561500  0.55290000  1.0
  O  O13  1  0.73631000  0.98919300  0.24573900  1.0
  O  O14  1  0.12856200  0.57972000  0.65623300  1.0
  O  O15  1  0.87143800  0.42028000  0.34376700  1.0
  O  O16  1  0.26369000  0.01080700  0.75426100  1.0
  O  O17  1  0.97258900  0.77438500  0.44710000  1.0
  O  O18  1  0.52944600  0.17220600  0.06136400  1.0
  O  O19  1  0.61795000  0.61160600  0.16464000  1.0

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