Li4Nb3Cu3(TeO8)2

High-Entropy Materials HEA

MP-ID: mp-774886 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Nb3Cu3(TeO8)2

MP-ID

mp-774886

Elements

Sites

Density

4.7659

g/cm³

Volume

351.32

Å³

Cell a

6.2402

Cell b

6.2402

Cell c

10.5848

α Angle

89.34

β Angle

89.34

γ Angle

58.48

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
8.35	10.5838	1.6	(0,0,0,1)
16.28	5.4446	6.7	(1,1,-2,0)
16.67	5.3193	7.5	(1,0,-1,0)
16.75	5.2919	100.0	(0,0,0,2)
18.22	4.8679	83.2	(1,1,-2,1)
18.42	4.8156	18.7	(1,1,-2,-1)
18.62	4.7652	95.2	(1,0,-1,1)
18.72	4.7405	73.3	(1,0,-1,-1)
23.28	3.8202	13.5	(1,1,-2,2)
23.60	3.7698	13.0	(1,1,-2,-2)
23.64	3.7638	60.0	(1,0,-1,2)
23.79	3.7395	22.2	(1,0,-1,-2)
25.24	3.5279	3.7	(0,0,0,3)
28.62	3.1188	6.2	(2,1,-3,0)
29.30	3.0481	2.8	(1,-1,0,0)
29.77	3.0009	1.4	(2,1,-3,1)
29.96	2.9824	2.1	(2,1,-3,-1)
30.00	2.9788	32.9	(1,1,-2,3)
30.31	2.9489	27.9	(1,0,-1,3)
30.37	2.9429	37.8	(1,1,-2,-3)
30.50	2.9313	62.8	(1,0,-1,-3)
30.52	2.9290	4.5	(1,-1,0,1)
32.90	2.7223	25.2	(2,2,-4,0)
33.18	2.7004	59.0	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-2.08587

eV/atom

Energy/atom

-6.93198

eV/atom

Energy above Hull

0.0941

eV/atom

Uncorrected Energy

-6.5394

eV/atom

Volume/atom

12.55

Å³

c/a Ratio

1.6962

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005700

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

8.8336

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.290%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9771

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.700

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjvw aaaeaqgq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774886

Reference Citation

The crystal structure and related material properties of Li4Nb3Cu3(TeO8)2 were obtained from the Materials Project database (MP-ID: mp-774886, 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_Li4Nb3Cu3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24015463
_cell_length_b   6.24015463
_cell_length_c   10.58476399
_cell_angle_alpha   89.33619111
_cell_angle_beta   89.33619111
_cell_angle_gamma   58.47928852
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Nb3Cu3(TeO8)2
_chemical_formula_sum   'Li4 Nb3 Cu3 Te2 O16'
_cell_volume   351.32021738
_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  0.66591400  0.66591400  0.90490500  1.0
  Li  Li1  1  0.00062800  0.00062800  0.00052500  1.0
  Li  Li2  1  0.00766700  0.00766700  0.47799300  1.0
  Li  Li3  1  0.34205500  0.34205500  0.40087700  1.0
  Nb  Nb4  1  0.81937700  0.81937700  0.23615200  1.0
  Nb  Nb5  1  0.65710200  0.15852200  0.71885600  1.0
  Nb  Nb6  1  0.15852200  0.65710200  0.71885600  1.0
  Cu  Cu7  1  0.82796900  0.33763500  0.21150200  1.0
  Cu  Cu8  1  0.33763500  0.82796900  0.21150200  1.0
  Cu  Cu9  1  0.16708600  0.16708600  0.72033100  1.0
  Te  Te10  1  0.63868200  0.63868200  0.49243100  1.0
  Te  Te11  1  0.32551700  0.32551700  0.01689300  1.0
  O  O12  1  0.81198100  0.31613200  0.58499200  1.0
  O  O13  1  0.52224300  0.52224300  0.35565600  1.0
  O  O14  1  0.66947000  0.66947000  0.11969800  1.0
  O  O15  1  0.99878000  0.99878000  0.28996600  1.0
  O  O16  1  0.00107100  0.00107100  0.81122300  1.0
  O  O17  1  0.31613200  0.81198100  0.58499200  1.0
  O  O18  1  0.99460900  0.53663000  0.34094700  1.0
  O  O19  1  0.53663000  0.99460900  0.34094700  1.0
  O  O20  1  0.16361400  0.16361400  0.09508200  1.0
  O  O21  1  0.86033500  0.86033500  0.60797500  1.0
  O  O22  1  0.52710600  0.00838100  0.82245500  1.0
  O  O23  1  0.00838100  0.52710600  0.82245500  1.0
  O  O24  1  0.34370500  0.34370500  0.61000100  1.0
  O  O25  1  0.65543400  0.15152800  0.09785200  1.0
  O  O26  1  0.49115300  0.49115300  0.81495700  1.0
  O  O27  1  0.15152800  0.65543400  0.09785200  1.0

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