V3Co3(TeO8)2

High-Entropy Materials HEA

MP-ID: mp-775162 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

V3Co3(TeO8)2

MP-ID

mp-775162

Elements

Sites

Density

4.5587

g/cm³

Volume

306.28

Å³

Cell a

5.8695

Cell b

5.9016

Cell c

10.1053

α Angle

91.35

β Angle

90.22

γ Angle

118.91

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
8.75	10.1009	49.1	(0,0,1)
17.17	5.1638	15.0	(0,1,0)
17.26	5.1371	16.2	(1,0,0)
17.50	5.0685	11.6	(1,-1,0)
17.56	5.0505	100.0	(0,0,2)
19.07	4.6530	84.9	(0,1,-1)
19.25	4.6115	84.3	(1,0,-1)
19.51	4.5510	77.4	(1,-1,1)
19.52	4.5471	76.6	(1,0,1)
19.53	4.5445	83.9	(0,1,1)
19.69	4.5096	55.5	(1,-1,-1)
24.29	3.6643	51.4	(0,1,-2)
24.50	3.6332	17.6	(1,0,-2)
24.74	3.5981	4.5	(1,-1,2)
24.94	3.5705	33.9	(1,0,2)
25.02	3.5592	4.5	(0,1,2)
25.03	3.5574	56.3	(1,-1,-2)
26.47	3.3670	1.9	(0,0,3)
29.88	2.9899	9.1	(1,1,0)
30.31	2.9493	10.9	(1,-2,0)
30.46	2.9344	9.7	(2,-1,0)
30.96	2.8882	1.3	(1,1,-1)
31.29	2.8587	19.1	(0,1,-3)
31.40	2.8490	1.3	(1,-2,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.69519

eV/atom

Energy/atom

-7.28294

eV/atom

Energy above Hull

0.1543

eV/atom

Uncorrected Energy

-6.4077

eV/atom

Volume/atom

12.76

Å³

c/a Ratio

1.7217

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.032650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2911

J/mol·K

Ω Parameter

5.5965

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.665%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7611

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabujlv aaacxsia

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775162

Reference Citation

The crystal structure and related material properties of V3Co3(TeO8)2 were obtained from the Materials Project database (MP-ID: mp-775162, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_V3Co3(TeO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86946300
_cell_length_b   5.90162724
_cell_length_c   10.10526391
_cell_angle_alpha   91.35404396
_cell_angle_beta   90.21804199
_cell_angle_gamma   118.91350262
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Co3(TeO8)2
_chemical_formula_sum   'V3 Co3 Te2 O16'
_cell_volume   306.27586150
_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
  V  V0  1  0.33383100  0.18031200  0.23700900  1.0
  V  V1  1  0.20814300  0.33944200  0.69861700  1.0
  V  V2  1  0.16414600  0.79933800  0.71934200  1.0
  Co  Co3  1  0.82343500  0.17772100  0.22632100  1.0
  Co  Co4  1  0.83245800  0.65937800  0.22217700  1.0
  Co  Co5  1  0.65922900  0.83645000  0.68542100  1.0
  Te  Te6  1  0.68258200  0.34122300  0.48780200  1.0
  Te  Te7  1  0.34857900  0.67762900  0.02455700  1.0
  O  O8  1  0.83515300  0.17485200  0.58518600  1.0
  O  O9  1  0.95388400  0.47417000  0.35413500  1.0
  O  O10  1  0.63202500  0.30105400  0.12881500  1.0
  O  O11  1  0.01350200  0.02363500  0.30506500  1.0
  O  O12  1  0.00784900  0.01072400  0.77056500  1.0
  O  O13  1  0.83596100  0.66287700  0.58624300  1.0
  O  O14  1  0.50755700  0.04504800  0.35225500  1.0
  O  O15  1  0.49755300  0.46064900  0.35677900  1.0
  O  O16  1  0.68034700  0.83830100  0.10932200  1.0
  O  O17  1  0.34634000  0.18127900  0.58365300  1.0
  O  O18  1  0.46451200  0.48447800  0.80470400  1.0
  O  O19  1  0.45062900  0.96305100  0.80965200  1.0
  O  O20  1  0.30730900  0.64939700  0.60186400  1.0
  O  O21  1  0.19759700  0.36144700  0.12922200  1.0
  O  O22  1  0.02401900  0.51439800  0.80606900  1.0
  O  O23  1  0.19336200  0.84295000  0.13094400  1.0

Get direct link