Li4Fe3Ni3(SbO8)2

High-Entropy Materials HEA

MP-ID: mp-761969 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Fe3Ni3(SbO8)2

MP-ID

mp-761969

Elements

Sites

Density

4.9045

g/cm³

Volume

294.86

Å³

Cell a

5.9080

Cell b

5.9161

Cell c

9.7038

α Angle

90.69

β Angle

89.88

γ Angle

119.61

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
17.24	5.1433	9.6	(0,1,-1,0)
17.26	5.1366	9.6	(1,0,-1,0)
17.36	5.1096	7.2	(1,-1,0,0)
18.29	4.8515	58.0	(0,0,0,2)
19.43	4.5683	92.4	(0,1,-1,-1)
19.52	4.5479	92.0	(1,0,-1,-1)
19.57	4.5364	94.3	(1,-1,0,1)
19.59	4.5315	94.8	(1,0,-1,1)
19.64	4.5208	100.0	(0,1,-1,1)
19.70	4.5059	96.8	(1,-1,0,-1)
25.07	3.5516	31.3	(0,1,-1,-2)
25.19	3.5347	35.4	(1,0,-1,-2)
25.21	3.5327	32.7	(1,-1,0,2)
25.31	3.5193	31.0	(1,0,-1,2)
25.40	3.5072	31.2	(0,1,-1,2)
25.42	3.5040	27.2	(1,-1,0,-2)
30.05	2.9734	12.0	(1,1,-2,0)
30.22	2.9578	11.9	(1,-2,1,0)
30.26	2.9539	11.8	(2,-1,-1,0)
32.52	2.7537	40.7	(0,1,-1,-3)
32.65	2.7430	36.5	(1,-1,0,3)
32.65	2.7424	35.5	(1,0,-1,-3)
32.79	2.7316	36.1	(1,0,-1,3)
32.89	2.7228	36.3	(1,-1,0,-3)

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Energy Properties

Formation Energy/atom

-1.73320

eV/atom

Energy/atom

-6.65504

eV/atom

Energy above Hull

0.0176

eV/atom

Uncorrected Energy

-5.7485

eV/atom

Volume/atom

10.53

Å³

c/a Ratio

1.6425

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.061050

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

1.8610

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.027%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9547

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.051

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabywho aaadyxpf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761969

Reference Citation

The crystal structure and related material properties of Li4Fe3Ni3(SbO8)2 were obtained from the Materials Project database (MP-ID: mp-761969, 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…

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Raw CIF Data

# generated using pymatgen
data_Li4Fe3Ni3(SbO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90794700
_cell_length_b   5.91613955
_cell_length_c   9.70381310
_cell_angle_alpha   90.68905405
_cell_angle_beta   89.87693914
_cell_angle_gamma   119.60659393
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe3Ni3(SbO8)2
_chemical_formula_sum   'Li4 Fe3 Ni3 Sb2 O16'
_cell_volume   294.86317577
_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  0.66762300  0.33220400  0.90172900  1.0
  Li  Li1  1  0.99620400  0.99005700  0.98807200  1.0
  Li  Li2  1  0.99846300  0.99914000  0.49110200  1.0
  Li  Li3  1  0.33261500  0.67067800  0.40462800  1.0
  Fe  Fe4  1  0.34009400  0.17161700  0.21291700  1.0
  Fe  Fe5  1  0.83278400  0.17204700  0.21411600  1.0
  Fe  Fe6  1  0.16618100  0.33737300  0.71509100  1.0
  Ni  Ni7  1  0.82958400  0.65938700  0.21349000  1.0
  Ni  Ni8  1  0.16880100  0.82940900  0.71282600  1.0
  Ni  Ni9  1  0.65944500  0.82598800  0.71263000  1.0
  Sb  Sb10  1  0.66466500  0.33504600  0.48807400  1.0
  Sb  Sb11  1  0.33761300  0.66866400  0.98408600  1.0
  O  O12  1  0.33098900  0.16750100  0.59617300  1.0
  O  O13  1  0.51910500  0.03464700  0.34601800  1.0
  O  O14  1  0.66739400  0.33232400  0.10846200  1.0
  O  O15  1  0.99944700  0.99760300  0.30217300  1.0
  O  O16  1  0.99246500  0.98784000  0.79845400  1.0
  O  O17  1  0.83896400  0.17640100  0.59440100  1.0
  O  O18  1  0.50951900  0.47789100  0.34883600  1.0
  O  O19  1  0.96447200  0.48241500  0.34772500  1.0
  O  O20  1  0.16713600  0.33597900  0.09515100  1.0
  O  O21  1  0.83191000  0.67669900  0.59371400  1.0
  O  O22  1  0.03368000  0.51858300  0.84606500  1.0
  O  O23  1  0.47616300  0.50482700  0.84774800  1.0
  O  O24  1  0.33771100  0.67471700  0.61516900  1.0
  O  O25  1  0.17378000  0.84009300  0.09261200  1.0
  O  O26  1  0.49199900  0.96323300  0.84204700  1.0
  O  O27  1  0.67089100  0.83763600  0.09433100  1.0

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