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Li3Ni3SbO8

High-Entropy Materials HEA

MP-ID: mp-772016 · Space group: R-3m (#166)

Basic Information

Formula
Li3Ni3SbO8
MP-ID
mp-772016
Elements
4
Sites
15
Density
4.9085
g/cm³
Volume
151.10
ų
Cell a
10.4183
Å
Cell b
10.4232
Å
Cell c
14.7683
Å
α Angle
19.24
°
β Angle
19.23
°
γ Angle
33.11
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.02 4.9227 100.0 (2,2,3)
18.21 4.8728 3.9 (1,1,1)
18.23 4.8656 3.8 (1,0,1)
18.24 4.8647 3.7 (0,1,1)
20.94 4.2419 1.7 (1,1,2)
21.04 4.2223 1.7 (1,2,2)
21.06 4.2179 1.6 (2,1,2)
35.23 2.5473 15.0 (0,0,1)
35.38 2.5367 14.7 (0,2,1)
35.42 2.5346 14.6 (2,0,1)
36.51 2.4614 6.9 (4,4,6)
36.89 2.4364 6.2 (2,2,2)
36.95 2.4328 6.2 (2,0,2)
36.96 2.4324 6.2 (0,2,2)
42.63 2.1210 20.4 (2,2,4)
42.84 2.1111 20.2 (2,4,4)
42.88 2.1089 20.1 (4,2,4)
46.76 1.9429 5.4 (2,4,5)
46.77 1.9424 5.4 (4,2,5)
46.80 1.9413 5.3 (4,4,5)
56.04 1.6409 2.6 (6,6,9)
56.18 1.6374 5.0 (4,4,7)
56.41 1.6311 5.0 (4,6,7)
56.47 1.6296 5.0 (6,4,7)
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Energy Properties

Formation Energy/atom
-1.62957
eV/atom
Energy/atom
-6.08156
eV/atom
Energy above Hull
0.0658
eV/atom
Uncorrected Energy
-5.2070
eV/atom
Volume/atom
10.07
ų
c/a Ratio
1.4175

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
4.0001
μB
Mag. Ordering
FiM
Mag. Sites
5
Magnetization/Volume
0.026470
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.533
Element Family
Metalloid-Nonmetal
Solute Fraction
0.467
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1596
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6407
J/mol·K
Ω Parameter
0.9800
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.737%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0070
smaller = more stable mixing
VEC
4.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.173
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8365
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-772016
Reference Citation

The crystal structure and related material properties of Li3Ni3SbO8 were obtained from the Materials Project database (MP-ID: mp-772016, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li3Ni3SbO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.41826353
_cell_length_b   10.42318612
_cell_length_c   14.76829112
_cell_angle_alpha   19.23641658
_cell_angle_beta   19.23278926
_cell_angle_gamma   33.11107593
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ni3SbO8
_chemical_formula_sum   'Li3 Ni3 Sb1 O8'
_cell_volume   151.10474386
_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  0.99999600  0.50000800  0.49999800  1.0
  Li  Li1  1  0.50001000  0.99999900  0.49999500  1.0
  Li  Li2  1  0.49998600  0.49999000  0.50001700  1.0
  Ni  Ni3  1  0.00000900  0.50002600  0.99999100  1.0
  Ni  Ni4  1  0.50002000  0.00000200  0.99997300  1.0
  Ni  Ni5  1  0.49998700  0.49998400  0.00002700  1.0
  Sb  Sb6  1  0.00000000  0.99999900  0.99999900  1.0
  O  O7  1  0.99424600  0.99634900  0.27287300  1.0
  O  O8  1  0.00564700  0.52427500  0.23683600  1.0
  O  O9  1  0.52427900  0.00251800  0.23850400  1.0
  O  O10  1  0.00574900  0.00365000  0.72712900  1.0
  O  O11  1  0.48137300  0.48093400  0.28339300  1.0
  O  O12  1  0.99435400  0.47572300  0.76316300  1.0
  O  O13  1  0.47571600  0.99747900  0.76150000  1.0
  O  O14  1  0.51862900  0.51906400  0.71660500  1.0
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