Li4Fe2Cu3Te3O16

High-Entropy Materials HEA

MP-ID: mp-765617 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4Fe2Cu3Te3O16

MP-ID

mp-765617

Elements

Sites

Density

4.9370

g/cm³

Volume

325.88

Å³

Cell a

6.2802

Cell b

6.1133

Cell c

9.7000

α Angle

89.38

β Angle

87.82

γ Angle

118.81

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
9.13	9.6877	3.2	(0,0,1)
16.13	5.4959	12.0	(1,0,0)
16.56	5.3534	2.2	(0,1,0)
16.63	5.3312	2.2	(1,-1,0)
18.16	4.8848	35.7	(1,0,1)
18.32	4.8438	100.0	(0,0,2)
18.67	4.7529	22.0	(0,1,1)
18.88	4.7002	22.1	(1,-1,1)
18.95	4.6821	8.5	(1,0,-1)
19.12	4.6418	15.5	(1,-1,-1)
19.21	4.6210	9.4	(0,1,-1)
23.88	3.7263	10.7	(1,0,2)
24.37	3.6527	8.1	(0,1,2)
24.65	3.6118	6.8	(1,-1,2)
25.02	3.5590	2.6	(1,-1,-2)
25.10	3.5480	9.9	(1,0,-2)
25.20	3.5338	3.8	(0,1,-2)
27.62	3.2292	1.3	(0,0,3)
28.34	3.1494	1.1	(1,1,0)
30.58	2.9236	4.9	(1,-2,-1)
30.77	2.9061	3.8	(1,-2,1)
31.43	2.8462	5.6	(1,0,3)
31.89	2.8067	4.5	(0,1,3)
32.20	2.7803	4.2	(1,-1,3)

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Energy Properties

Formation Energy/atom

-1.51525

eV/atom

Energy/atom

-5.99634

eV/atom

Energy above Hull

0.1342

eV/atom

Uncorrected Energy

-5.4426

eV/atom

Volume/atom

11.64

Å³

c/a Ratio

1.5446

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.1454

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034200

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

10.7474

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.210%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9463

smaller = more stable mixing

VEC

4.607

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.439

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzavw aaadzegj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-765617

Reference Citation

The crystal structure and related material properties of Li4Fe2Cu3Te3O16 were obtained from the Materials Project database (MP-ID: mp-765617, 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

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Raw CIF Data

# generated using pymatgen
data_Li4Fe2Cu3Te3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28014786
_cell_length_b   6.11330002
_cell_length_c   9.70003023
_cell_angle_alpha   89.38413724
_cell_angle_beta   87.81844308
_cell_angle_gamma   118.81438113
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe2Cu3Te3O16
_chemical_formula_sum   'Li4 Fe2 Cu3 Te3 O16'
_cell_volume   325.88174481
_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  0.34745800  0.68388700  0.90419600  1.0
  Li  Li1  1  0.00553400  0.99349400  0.01018600  1.0
  Li  Li2  1  0.05093400  0.02414200  0.48010800  1.0
  Li  Li3  1  0.69131300  0.34712000  0.38213100  1.0
  Fe  Fe4  1  0.29877400  0.63225700  0.47386800  1.0
  Fe  Fe5  1  0.62041600  0.31637100  0.00688300  1.0
  Cu  Cu6  1  0.16216900  0.82878300  0.21197500  1.0
  Cu  Cu7  1  0.16169200  0.33420500  0.20949900  1.0
  Cu  Cu8  1  0.33887700  0.18276000  0.71156500  1.0
  Te  Te9  1  0.64742500  0.82531900  0.21811500  1.0
  Te  Te10  1  0.83983800  0.66396300  0.71652600  1.0
  Te  Te11  1  0.82369200  0.16184100  0.71904700  1.0
  O  O12  1  0.14764600  0.82239200  0.60266100  1.0
  O  O13  1  0.05084000  0.52154900  0.33794700  1.0
  O  O14  1  0.34185800  0.67543900  0.11539100  1.0
  O  O15  1  0.97561900  0.98697200  0.29537600  1.0
  O  O16  1  0.97860200  0.96176400  0.82536400  1.0
  O  O17  1  0.19450800  0.33198300  0.58731600  1.0
  O  O18  1  0.51610400  0.96733800  0.35570900  1.0
  O  O19  1  0.51643400  0.54139400  0.34778300  1.0
  O  O20  1  0.31024700  0.15934000  0.09663600  1.0
  O  O21  1  0.70478300  0.83047600  0.60150900  1.0
  O  O22  1  0.53621300  0.49971900  0.83199500  1.0
  O  O23  1  0.51197400  0.04689800  0.83713000  1.0
  O  O24  1  0.70694300  0.37617900  0.59602100  1.0
  O  O25  1  0.77744200  0.65714200  0.09486500  1.0
  O  O26  1  0.96365600  0.50439100  0.84647200  1.0
  O  O27  1  0.77900900  0.12318200  0.09156500  1.0

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