Li4Fe(TeO4)3

High-Entropy Materials HEA

MP-ID: mp-777889 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Fe(TeO4)3

MP-ID

mp-777889

Elements

Sites

Density

5.0679

g/cm³

Volume

215.73

Å³

Cell a

5.2133

Cell b

5.4899

Cell c

7.5557

α Angle

86.03

β Angle

89.88

γ Angle

89.90

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
11.74	7.5376	8.6	(0,0,1)
16.18	5.4767	5.2	(0,1,0)
17.01	5.2133	4.5	(1,0,0)
19.36	4.5841	3.7	(0,1,1)
20.70	4.2918	3.5	(1,0,1)
20.70	4.2917	3.5	(0,1,-1)
20.74	4.2836	3.5	(1,0,-1)
23.54	3.7791	100.0	(1,1,0)
23.58	3.7730	99.6	(1,-1,0)
23.61	3.7688	99.2	(0,0,2)
25.85	3.4470	1.9	(1,1,1)
25.92	3.4381	2.0	(1,-1,-1)
26.91	3.3135	1.6	(1,1,-1)
26.91	3.3132	1.5	(1,-1,1)
27.79	3.2102	1.6	(0,1,2)
29.21	3.0573	1.6	(1,0,2)
29.27	3.0513	1.2	(1,0,-2)
29.69	3.0090	1.3	(0,1,-2)
32.70	2.7384	38.1	(0,2,0)
32.72	2.7368	38.7	(1,1,2)
32.80	2.7302	38.3	(1,-1,-2)
34.40	2.6069	24.7	(1,-1,2)
34.41	2.6066	23.8	(2,0,0)
34.42	2.6052	24.8	(1,1,-2)

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Energy Properties

Formation Energy/atom

-1.77532

eV/atom

Energy/atom

-6.02088

eV/atom

Energy above Hull

0.0705

eV/atom

Uncorrected Energy

-5.4959

eV/atom

Volume/atom

10.79

Å³

c/a Ratio

1.4493

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.8988

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022710

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

7.1252

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.453%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0055

smaller = more stable mixing

VEC

3.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.400

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkgj aaadxrly

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777889

Reference Citation

The crystal structure and related material properties of Li4Fe(TeO4)3 were obtained from the Materials Project database (MP-ID: mp-777889, 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_Li4Fe(TeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21330900
_cell_length_b   5.48990358
_cell_length_c   7.55573303
_cell_angle_alpha   86.03091569
_cell_angle_beta   89.87545528
_cell_angle_gamma   89.89870257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe(TeO4)3
_chemical_formula_sum   'Li4 Fe1 Te3 O12'
_cell_volume   215.72988101
_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  0.99640100  0.58319900  0.26259700  1.0
  Li  Li1  1  0.50508500  0.05413800  0.80653200  1.0
  Li  Li2  1  0.00612000  0.59246800  0.81001700  1.0
  Li  Li3  1  0.49457200  0.02341800  0.24701200  1.0
  Fe  Fe4  1  0.00167300  0.01692500  0.00167900  1.0
  Te  Te5  1  0.49936000  0.49964200  0.50430400  1.0
  Te  Te6  1  0.00002600  0.00375500  0.50176200  1.0
  Te  Te7  1  0.49982300  0.50110000  0.00095000  1.0
  O  O8  1  0.69461600  0.80734400  0.42293200  1.0
  O  O9  1  0.87466100  0.98709300  0.74038200  1.0
  O  O10  1  0.67362400  0.18780000  0.04770000  1.0
  O  O11  1  0.81341700  0.30789100  0.42300900  1.0
  O  O12  1  0.20820100  0.31046600  0.92900300  1.0
  O  O13  1  0.63894700  0.48859900  0.75063600  1.0
  O  O14  1  0.36428500  0.48148700  0.24854400  1.0
  O  O15  1  0.80471700  0.67841500  0.04916100  1.0
  O  O16  1  0.17634800  0.67987900  0.56470000  1.0
  O  O17  1  0.30572400  0.79276800  0.93643700  1.0
  O  O18  1  0.12114600  0.97338800  0.25913500  1.0
  O  O19  1  0.32125300  0.17262600  0.56470700  1.0

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