LiCuTeO4

High-Entropy Materials HEA

MP-ID: mp-755347 · Space group: P4_322 (#95)

Materials Project API

Basic Information

Formula

LiCuTeO4

MP-ID

mp-755347

Elements

Sites

Density

5.2696

g/cm³

Volume

330.35

Å³

Cell a

6.1847

Cell b

6.1847

Cell c

8.6365

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_322

Point Group

422

Crystal System

Tetragonal

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
14.32	6.1847	44.3	(1,0,0)
17.64	5.0283	9.7	(1,0,1)
20.31	4.3732	1.9	(1,1,0)
22.79	3.9015	87.7	(1,1,1)
25.15	3.5406	47.3	(1,0,2)
28.87	3.0923	14.0	(2,0,0)
29.06	3.0727	30.3	(1,1,2)
30.71	2.9113	1.7	(2,0,1)
32.37	2.7659	17.4	(2,1,0)
34.04	2.6341	100.0	(2,1,1)
34.36	2.6100	49.5	(1,0,3)
35.71	2.5142	13.6	(2,0,2)
37.40	2.4046	17.4	(1,1,3)
38.66	2.3291	11.2	(2,1,2)
41.29	2.1866	15.2	(2,2,0)
41.84	2.1591	8.2	(0,0,4)
42.65	2.1197	1.6	(2,2,1)
42.92	2.1071	1.2	(2,0,3)
43.92	2.0616	6.9	(3,0,0)
44.44	2.0385	5.4	(1,0,4)
45.48	1.9945	1.3	(2,1,3)
47.68	1.9075	19.1	(3,1,1)
51.28	1.7816	14.1	(3,1,2)
51.63	1.7703	6.1	(2,0,4)

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Energy Properties

Formation Energy/atom

-1.49579

eV/atom

Energy/atom

-5.63054

eV/atom

Energy above Hull

0.0689

eV/atom

Uncorrected Energy

-5.2380

eV/atom

Volume/atom

11.80

Å³

c/a Ratio

1.3965

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

μB

Mag. Ordering

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 · 0.571

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

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

7.7037

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.537%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9370

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.490

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzmkv aaadahfj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755347

Reference Citation

The crystal structure and related material properties of LiCuTeO4 were obtained from the Materials Project database (MP-ID: mp-755347, 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_LiCuTeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18464900
_cell_length_b   6.18464900
_cell_length_c   8.63654100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCuTeO4
_chemical_formula_sum   'Li4 Cu4 Te4 O16'
_cell_volume   330.34668496
_cell_formula_units_Z   4
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  0.00000000  0.20981500  0.00000000  1.0
  Li  Li1  1  0.00000000  0.79018500  0.50000000  1.0
  Li  Li2  1  0.20981500  0.00000000  0.25000000  1.0
  Li  Li3  1  0.79018500  0.00000000  0.75000000  1.0
  Cu  Cu4  1  0.24614500  0.24614500  0.62500000  1.0
  Cu  Cu5  1  0.24614500  0.75385500  0.87500000  1.0
  Cu  Cu6  1  0.75385500  0.24614500  0.37500000  1.0
  Cu  Cu7  1  0.75385500  0.75385500  0.12500000  1.0
  Te  Te8  1  0.22667400  0.50000000  0.25000000  1.0
  Te  Te9  1  0.50000000  0.22667400  0.00000000  1.0
  Te  Te10  1  0.50000000  0.77332600  0.50000000  1.0
  Te  Te11  1  0.77332600  0.50000000  0.75000000  1.0
  O  O12  1  0.02487500  0.26568000  0.25066000  1.0
  O  O13  1  0.02487500  0.73432000  0.24934000  1.0
  O  O14  1  0.26568000  0.02487500  0.99934000  1.0
  O  O15  1  0.26568000  0.97512500  0.50066000  1.0
  O  O16  1  0.26851300  0.48364800  0.01630900  1.0
  O  O17  1  0.26851300  0.51635200  0.48369100  1.0
  O  O18  1  0.48364800  0.26851300  0.23369100  1.0
  O  O19  1  0.48364800  0.73148700  0.26630900  1.0
  O  O20  1  0.51635200  0.26851300  0.76630900  1.0
  O  O21  1  0.51635200  0.73148700  0.73369100  1.0
  O  O22  1  0.73148700  0.51635200  0.51630900  1.0
  O  O23  1  0.73148700  0.48364800  0.98369100  1.0
  O  O24  1  0.73432000  0.02487500  0.00066000  1.0
  O  O25  1  0.73432000  0.97512500  0.49934000  1.0
  O  O26  1  0.97512500  0.26568000  0.74934000  1.0
  O  O27  1  0.97512500  0.73432000  0.75066000  1.0

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