Li2V3TeO8

High-Entropy Materials HEA

MP-ID: mp-780808 · Space group: P31c (#159)

Materials Project API

Basic Information

Formula

Li2V3TeO8

MP-ID

mp-780808

Elements

Sites

Density

4.4754

g/cm³

Volume

313.38

Å³

Cell a

6.0271

Cell b

6.0271

Cell c

9.9615

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P31c

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
16.99	5.2196	4.2	(1,0,-1,0)
16.99	5.2196	2.1	(1,-1,0,0)
17.81	4.9808	6.0	(0,0,0,2)
19.20	4.6234	100.0	(1,0,-1,1)
24.71	3.6034	29.5	(1,0,-1,2)
29.64	3.0136	9.9	(2,-1,-1,0)
31.94	2.8016	40.5	(1,0,-1,3)
34.36	2.6098	6.5	(2,0,-2,0)
34.36	2.6098	3.2	(2,-2,0,0)
34.79	2.5784	17.3	(1,1,-2,2)
34.79	2.5784	34.6	(2,-1,-1,2)
35.56	2.5246	17.2	(2,0,-2,1)
35.56	2.5246	8.6	(2,-2,0,1)
36.07	2.4904	6.0	(0,0,0,4)
38.96	2.3117	10.5	(2,0,-2,2)
38.96	2.3117	5.3	(2,-2,0,2)
40.12	2.2477	1.0	(1,0,-1,4)
44.14	2.0519	26.3	(2,0,-2,3)
46.95	1.9353	4.8	(2,1,-3,1)
46.95	1.9353	9.5	(3,-1,-2,1)
47.35	1.9197	7.1	(2,-1,-1,4)
48.94	1.8613	3.0	(1,0,-1,5)
48.94	1.8613	1.5	(1,-1,0,5)
49.71	1.8342	3.8	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

-2.26826

eV/atom

Energy/atom

-7.53944

eV/atom

Energy above Hull

0.0578

eV/atom

Uncorrected Energy

-6.7826

eV/atom

Volume/atom

11.19

Å³

c/a Ratio

1.6528

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.9808

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031850

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

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

3.3384

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.687%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9988

smaller = more stable mixing

VEC

3.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.711

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzmsj aaacxiid

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780808

Reference Citation

The crystal structure and related material properties of Li2V3TeO8 were obtained from the Materials Project database (MP-ID: mp-780808, 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_Li2V3TeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02710521
_cell_length_b   6.02710521
_cell_length_c   9.96151300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999137
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2V3TeO8
_chemical_formula_sum   'Li4 V6 Te2 O16'
_cell_volume   313.38162009
_cell_formula_units_Z   2
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  0.33333300  0.66666700  0.90297000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.99161500  1.0
  Li  Li2  1  0.00000000  0.00000000  0.49161500  1.0
  Li  Li3  1  0.66666700  0.33333300  0.40297000  1.0
  V  V4  1  0.16813700  0.82670500  0.21646100  1.0
  V  V5  1  0.17329500  0.34143200  0.21646100  1.0
  V  V6  1  0.65856800  0.83186300  0.21646100  1.0
  V  V7  1  0.34143200  0.17329500  0.71646100  1.0
  V  V8  1  0.83186300  0.65856800  0.71646100  1.0
  V  V9  1  0.82670500  0.16813700  0.71646100  1.0
  Te  Te10  1  0.33333300  0.66666700  0.49255000  1.0
  Te  Te11  1  0.66666700  0.33333300  0.99255000  1.0
  O  O12  1  0.16716200  0.84840400  0.59588400  1.0
  O  O13  1  0.03051300  0.52418400  0.33746600  1.0
  O  O14  1  0.33333300  0.66666700  0.10942100  1.0
  O  O15  1  0.00000000  0.00000000  0.30788700  1.0
  O  O16  1  0.00000000  0.00000000  0.80788700  1.0
  O  O17  1  0.15159600  0.31875700  0.59588400  1.0
  O  O18  1  0.49367100  0.96948700  0.33746600  1.0
  O  O19  1  0.47581600  0.50632900  0.33746600  1.0
  O  O20  1  0.31875700  0.15159600  0.09588400  1.0
  O  O21  1  0.68124300  0.83283800  0.59588400  1.0
  O  O22  1  0.50632900  0.47581600  0.83746600  1.0
  O  O23  1  0.52418400  0.03051300  0.83746600  1.0
  O  O24  1  0.66666700  0.33333300  0.60942100  1.0
  O  O25  1  0.83283800  0.68124300  0.09588400  1.0
  O  O26  1  0.96948700  0.49367100  0.83746600  1.0
  O  O27  1  0.84840400  0.16716200  0.09588400  1.0

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