Li4Fe3Ni3(TeO8)2

High-Entropy Materials HEA

MP-ID: mp-772169 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Fe3Ni3(TeO8)2

MP-ID

mp-772169

Elements

Sites

Density

4.9408

g/cm³

Volume

296.62

Å³

Cell a

5.9415

Cell b

5.9415

Cell c

9.7066

α Angle

89.69

β Angle

89.69

γ Angle

59.96

Space Group

Point Group

Crystal System

Monoclinic

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
17.23	5.1464	6.0	(1,1,-2,0)
17.24	5.1434	11.3	(1,0,-1,0)
18.28	4.8532	22.0	(0,0,0,2)
19.47	4.5585	49.6	(1,1,-2,1)
19.51	4.5506	98.9	(1,0,-1,1)
19.56	4.5389	100.0	(1,0,-1,-1)
19.57	4.5352	50.7	(1,1,-2,-1)
25.14	3.5418	16.2	(1,1,-2,2)
25.19	3.5353	34.7	(1,0,-1,2)
25.27	3.5244	29.4	(1,0,-1,-2)
25.30	3.5200	15.7	(1,1,-2,-2)
30.08	2.9707	12.8	(2,1,-3,0)
30.10	2.9689	6.4	(1,-1,0,0)
32.60	2.7468	19.6	(1,1,-2,3)
32.65	2.7425	35.5	(1,0,-1,3)
32.75	2.7349	36.0	(1,0,-1,-3)
32.79	2.7315	16.6	(1,1,-2,-3)
34.87	2.5732	11.9	(2,2,-4,0)
34.89	2.5717	23.1	(2,0,-2,0)
35.34	2.5398	47.5	(2,1,-3,2)
35.44	2.5326	47.3	(1,-1,0,2)
35.52	2.5277	48.1	(2,1,-3,-2)
36.05	2.4911	14.7	(2,2,-4,1)
36.10	2.4878	30.9	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-1.70130

eV/atom

Energy/atom

-6.55273

eV/atom

Energy above Hull

0.0089

eV/atom

Uncorrected Energy

-5.6462

eV/atom

Volume/atom

10.59

Å³

c/a Ratio

1.6337

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.067430

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

181.0187

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.699%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9525

smaller = more stable mixing

VEC

4.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.031

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuhzq aaadzene

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772169

Reference Citation

The crystal structure and related material properties of Li4Fe3Ni3(TeO8)2 were obtained from the Materials Project database (MP-ID: mp-772169, 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(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94146564
_cell_length_b   5.94146564
_cell_length_c   9.70661918
_cell_angle_alpha   89.69260716
_cell_angle_beta   89.69260716
_cell_angle_gamma   59.96003265
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe3Ni3(TeO8)2
_chemical_formula_sum   'Li4 Fe3 Ni3 Te2 O16'
_cell_volume   296.62136199
_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  0.66488800  0.66488800  0.09123200  1.0
  Li  Li1  1  0.99707800  0.99707800  0.01635600  1.0
  Li  Li2  1  0.99799300  0.99799300  0.51295600  1.0
  Li  Li3  1  0.33294500  0.33294500  0.58766800  1.0
  Fe  Fe4  1  0.34107600  0.83105000  0.78741900  1.0
  Fe  Fe5  1  0.83105000  0.34107600  0.78741900  1.0
  Fe  Fe6  1  0.17069400  0.17069400  0.28680500  1.0
  Ni  Ni7  1  0.82833700  0.82833700  0.78871800  1.0
  Ni  Ni8  1  0.17077700  0.65871800  0.28788400  1.0
  Ni  Ni9  1  0.65871800  0.17077700  0.28788400  1.0
  Te  Te10  1  0.66943100  0.66943100  0.51464800  1.0
  Te  Te11  1  0.33593800  0.33593800  0.01838800  1.0
  O  O12  1  0.34479000  0.83182300  0.40873700  1.0
  O  O13  1  0.51922600  0.51922600  0.64733400  1.0
  O  O14  1  0.66052500  0.66052500  0.89140700  1.0
  O  O15  1  0.00270300  0.00270300  0.70172700  1.0
  O  O16  1  0.00176400  0.00176400  0.20363100  1.0
  O  O17  1  0.83182300  0.34479000  0.40873700  1.0
  O  O18  1  0.51494100  0.96219800  0.64682500  1.0
  O  O19  1  0.96219800  0.51494100  0.64682500  1.0
  O  O20  1  0.17341000  0.17341000  0.90765400  1.0
  O  O21  1  0.83101100  0.83101100  0.40994300  1.0
  O  O22  1  0.03620700  0.47741300  0.14675100  1.0
  O  O23  1  0.47741300  0.03620700  0.14675100  1.0
  O  O24  1  0.33042900  0.33042900  0.38803800  1.0
  O  O25  1  0.17422700  0.65839400  0.91056300  1.0
  O  O26  1  0.48112300  0.48112300  0.14945400  1.0
  O  O27  1  0.65839400  0.17422700  0.91056300  1.0

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