Co3TeO8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-761512 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Co3TeO8

MP-ID

mp-761512

Elements

Sites

Density

5.2497

g/cm³

Volume

136.77

Å³

Cell a

5.8612

Cell b

5.8612

Cell c

5.8612

α Angle

58.28

β Angle

58.28

γ Angle

58.28

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.30	4.8469	7.6	(1,1,1)
18.96	4.6804	100.0	(1,0,0)
21.74	4.0880	6.6	(1,1,0)
30.52	2.9286	2.1	(2,1,1)
31.34	2.8541	2.8	(1,0,-1)
35.82	2.5066	17.5	(2,2,1)
36.54	2.4594	9.3	(2,1,0)
36.54	2.4594	18.7	(2,0,1)
36.89	2.4368	1.3	(1,1,-1)
37.10	2.4234	5.4	(2,2,2)
38.47	2.3402	13.4	(2,0,0)
44.32	2.0440	47.0	(2,2,0)
47.48	1.9150	5.3	(3,2,2)
49.16	1.8532	11.0	(2,0,-1)
49.33	1.8473	1.9	(3,2,1)
50.43	1.8097	1.5	(2,1,-1)
55.28	1.6618	1.1	(3,1,0)
58.00	1.5902	1.1	(3,3,1)
58.74	1.5720	10.4	(3,2,0)
59.23	1.5601	6.9	(2,2,-1)
63.54	1.4643	13.1	(4,2,2)
65.40	1.4271	12.7	(2,0,-2)
66.50	1.4060	6.1	(4,3,2)
67.42	1.3892	5.0	(4,2,1)

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Energy Properties

Formation Energy/atom

-1.00981

eV/atom

Energy/atom

-6.35375

eV/atom

Energy above Hull

0.2513

eV/atom

Uncorrected Energy

-5.4863

eV/atom

Volume/atom

11.40

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.080420

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

0.8240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8504

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.347%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7116

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7500

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.453

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (4)

aaadqdhl aaadvfak aaadxhpm aaaepmkp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-761512

Reference Citation

The crystal structure and related material properties of Co3TeO8 were obtained from the Materials Project database (MP-ID: mp-761512, 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_Co3TeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86118129
_cell_length_b   5.86118129
_cell_length_c   5.86118113
_cell_angle_alpha   58.28093028
_cell_angle_beta   58.28093028
_cell_angle_gamma   58.28092881
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3TeO8
_chemical_formula_sum   'Co3 Te1 O8'
_cell_volume   136.77136140
_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
  Co  Co0  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co1  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co2  1  0.50000000  0.00000000  0.50000000  1.0
  Te  Te3  1  0.50000000  0.50000000  0.50000000  1.0
  O  O4  1  0.71677500  0.25792700  0.25792700  1.0
  O  O5  1  0.25792700  0.25792700  0.71677500  1.0
  O  O6  1  0.72693100  0.72693100  0.72693100  1.0
  O  O7  1  0.25792700  0.71677500  0.25792700  1.0
  O  O8  1  0.74207300  0.28322500  0.74207300  1.0
  O  O9  1  0.27306900  0.27306900  0.27306900  1.0
  O  O10  1  0.74207300  0.74207300  0.28322500  1.0
  O  O11  1  0.28322500  0.74207300  0.74207300  1.0

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