Basic Information
Formula
Co3TeO8
MP-ID
mp-867653
Elements
3
Sites
24
Density
5.6591
g/cm³
Volume
253.75
ų
Cell a
5.6938
Å
Cell b
5.6938
Å
Cell c
9.0382
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.99 | 4.9310 | 5.2 | (1,0,-1,0) |
| 19.64 | 4.5191 | 12.8 | (0,0,0,2) |
| 20.52 | 4.3287 | 100.0 | (1,0,-1,1) |
| 26.76 | 3.3316 | 29.9 | (1,0,-1,2) |
| 31.42 | 2.8469 | 4.7 | (2,-1,-1,0) |
| 34.90 | 2.5709 | 35.4 | (1,0,-1,3) |
| 36.44 | 2.4655 | 8.0 | (2,0,-2,0) |
| 36.44 | 2.4655 | 4.0 | (2,-2,0,0) |
| 37.33 | 2.4088 | 14.6 | (1,1,-2,2) |
| 37.33 | 2.4088 | 29.2 | (2,-1,-1,2) |
| 37.82 | 2.3786 | 22.0 | (2,0,-2,1) |
| 37.82 | 2.3786 | 11.0 | (2,-2,0,1) |
| 39.90 | 2.2595 | 6.8 | (0,0,0,4) |
| 41.73 | 2.1643 | 14.0 | (2,0,-2,2) |
| 47.66 | 1.9080 | 17.8 | (2,0,-2,3) |
| 47.66 | 1.9080 | 8.9 | (2,-2,0,3) |
| 49.97 | 1.8253 | 4.4 | (2,1,-3,1) |
| 49.97 | 1.8253 | 8.8 | (3,-1,-2,1) |
| 51.65 | 1.7698 | 4.9 | (2,-1,-1,4) |
| 53.16 | 1.7230 | 7.8 | (3,-1,-2,2) |
| 53.16 | 1.7230 | 3.9 | (3,-2,-1,2) |
| 54.03 | 1.6972 | 2.5 | (1,0,-1,5) |
| 55.14 | 1.6658 | 12.1 | (2,0,-2,4) |
| 58.21 | 1.5850 | 5.9 | (2,1,-3,3) |
Energy Properties
Formation Energy/atom
-1.02656
eV/atom
Energy/atom
-6.37049
eV/atom
Energy above Hull
0.2346
eV/atom
Uncorrected Energy
-5.5030
eV/atom
Volume/atom
10.57
ų
c/a Ratio
1.5874
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
21.9969
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.086690
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000
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
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-867653
Reference Citation
The crystal structure and related material properties of Co3TeO8 were obtained from the Materials Project database (MP-ID: mp-867653, 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_Co3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69379515
_cell_length_b 5.69379515
_cell_length_c 9.03816100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999014
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co3TeO8
_chemical_formula_sum 'Co6 Te2 O16'
_cell_volume 253.75489266
_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
Co Co0 1 0.17052600 0.82947400 0.21623000 1.0
Co Co1 1 0.17052600 0.34105300 0.21623000 1.0
Co Co2 1 0.65894700 0.82947400 0.21623000 1.0
Co Co3 1 0.34105300 0.17052600 0.71623000 1.0
Co Co4 1 0.82947400 0.65894700 0.71623000 1.0
Co Co5 1 0.82947400 0.17052600 0.71623000 1.0
Te Te6 1 0.33333300 0.66666700 0.49296700 1.0
Te Te7 1 0.66666700 0.33333300 0.99296700 1.0
O O8 1 0.16078200 0.83921800 0.59533100 1.0
O O9 1 0.03241800 0.51620900 0.33811900 1.0
O O10 1 0.33333300 0.66666700 0.11298400 1.0
O O11 1 0.00000000 0.00000000 0.30262700 1.0
O O12 1 0.00000000 0.00000000 0.80262700 1.0
O O13 1 0.16078200 0.32156400 0.59533100 1.0
O O14 1 0.48379100 0.96758200 0.33811900 1.0
O O15 1 0.48379100 0.51620900 0.33811900 1.0
O O16 1 0.32156400 0.16078200 0.09533100 1.0
O O17 1 0.67843600 0.83921800 0.59533100 1.0
O O18 1 0.51620900 0.48379100 0.83811900 1.0
O O19 1 0.51620900 0.03241800 0.83811900 1.0
O O20 1 0.66666700 0.33333300 0.61298400 1.0
O O21 1 0.83921800 0.67843600 0.09533100 1.0
O O22 1 0.96758200 0.48379100 0.83811900 1.0
O O23 1 0.83921800 0.16078200 0.09533100 1.0
