Li3Ni(SbO3)4

High-Entropy Materials HEA

MP-ID: mp-849457 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li3Ni(SbO3)4

MP-ID

mp-849457

Elements

Sites

Density

5.6553

g/cm³

Volume

445.46

Å³

Cell a

7.6437

Cell b

7.6574

Cell c

7.6525

α Angle

86.51

β Angle

93.50

γ Angle

93.60

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
11.60	7.6257	6.3	(0,0,1)
15.95	5.5572	3.9	(1,-1,0)
16.93	5.2374	4.3	(1,1,0)
18.96	4.6814	3.9	(1,-1,-1)
20.55	4.3225	2.6	(1,-1,1)
20.57	4.3176	2.5	(1,1,-1)
20.57	4.3168	2.6	(1,1,1)
23.32	3.8149	99.9	(0,2,0)
23.33	3.8129	98.8	(0,0,2)
23.36	3.8080	100.0	(2,0,0)
25.50	3.4927	2.4	(0,2,1)
25.54	3.4879	1.9	(2,0,-1)
26.72	3.3362	1.6	(0,2,-1)
26.76	3.3312	2.2	(2,0,1)
27.24	3.2743	1.9	(1,-1,-2)
28.96	3.0828	1.4	(1,1,-2)
28.97	3.0822	1.1	(1,1,2)
29.50	3.0281	1.1	(1,-1,2)
32.22	2.7786	54.6	(2,-2,0)
32.23	2.7775	55.3	(0,2,2)
32.26	2.7753	55.0	(2,0,-2)
34.19	2.6228	42.1	(0,2,-2)
34.22	2.6202	41.9	(2,0,2)
34.24	2.6187	41.8	(2,2,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.93751

eV/atom

Energy/atom

-6.30743

eV/atom

Energy above Hull

0.0598

eV/atom

Uncorrected Energy

-5.7682

eV/atom

Volume/atom

11.14

Å³

c/a Ratio

1.0012

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

0.4396

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.673%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9422

smaller = more stable mixing

VEC

4.050

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.399

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabznph aaaeiohv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849457

Reference Citation

The crystal structure and related material properties of Li3Ni(SbO3)4 were obtained from the Materials Project database (MP-ID: mp-849457, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li3Ni(SbO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.64366393
_cell_length_b   7.65737692
_cell_length_c   7.65249143
_cell_angle_alpha   86.51143017
_cell_angle_beta   93.49993756
_cell_angle_gamma   93.59531011
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ni(SbO3)4
_chemical_formula_sum   'Li6 Ni2 Sb8 O24'
_cell_volume   445.45665428
_cell_formula_units_Z   2
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  0.71864100  0.78056600  0.78699500  1.0
  Li  Li1  1  0.21862700  0.28055700  0.78699100  1.0
  Li  Li2  1  0.71674200  0.28337000  0.78423900  1.0
  Li  Li3  1  0.21673000  0.78337200  0.78425800  1.0
  Li  Li4  1  0.22036700  0.27974800  0.27917400  1.0
  Li  Li5  1  0.72035300  0.77973800  0.27916600  1.0
  Ni  Ni6  1  0.20352000  0.79564800  0.29186700  1.0
  Ni  Ni7  1  0.70347700  0.29565600  0.29197300  1.0
  Sb  Sb8  1  0.00321500  0.99710600  0.99077600  1.0
  Sb  Sb9  1  0.50324100  0.49706900  0.99079900  1.0
  Sb  Sb10  1  0.00721800  0.49310200  0.49950300  1.0
  Sb  Sb11  1  0.50729200  0.99315600  0.49951500  1.0
  Sb  Sb12  1  0.00249400  0.00073700  0.50024100  1.0
  Sb  Sb13  1  0.50254800  0.50071000  0.50028200  1.0
  Sb  Sb14  1  0.50487800  0.99221600  0.99315500  1.0
  Sb  Sb15  1  0.00482100  0.49215100  0.99317700  1.0
  O  O16  1  0.95823400  0.74300200  0.41117200  1.0
  O  O17  1  0.45841100  0.24300300  0.41111000  1.0
  O  O18  1  0.94999600  0.91329000  0.74466400  1.0
  O  O19  1  0.45001300  0.41324800  0.74469900  1.0
  O  O20  1  0.75664500  0.91495900  0.04860100  1.0
  O  O21  1  0.25664200  0.41495300  0.04860700  1.0
  O  O22  1  0.75590100  0.05384300  0.40950200  1.0
  O  O23  1  0.25585200  0.55366500  0.40951600  1.0
  O  O24  1  0.45283100  0.74314900  0.91055400  1.0
  O  O25  1  0.95281600  0.24315100  0.91056100  1.0
  O  O26  1  0.58563200  0.05061900  0.74490800  1.0
  O  O27  1  0.08563900  0.55059400  0.74490000  1.0
  O  O28  1  0.44995500  0.90732000  0.24219800  1.0
  O  O29  1  0.94977400  0.40729000  0.24216100  1.0
  O  O30  1  0.58522700  0.24186800  0.05118100  1.0
  O  O31  1  0.08518700  0.74188200  0.05102800  1.0
  O  O32  1  0.25694200  0.90830100  0.54133200  1.0
  O  O33  1  0.75695000  0.40824800  0.54118100  1.0
  O  O34  1  0.25682900  0.04432000  0.91113600  1.0
  O  O35  1  0.75681000  0.54429600  0.91110900  1.0
  O  O36  1  0.09119700  0.04103600  0.24087900  1.0
  O  O37  1  0.59125900  0.54087400  0.24086900  1.0
  O  O38  1  0.09394300  0.24567900  0.54760900  1.0
  O  O39  1  0.59395300  0.74570500  0.54761700  1.0

Get direct link