Li3Co3TeO8
High-Entropy Materials HEAMP-ID: mp-756586 · Space group: R-3m (#166)
Basic Information
Formula
Li3Co3TeO8
MP-ID
mp-756586
Elements
4
Sites
15
Density
4.7803
g/cm³
Volume
157.44
ų
Cell a
6.0714
Å
Cell b
6.0714
Å
Cell c
6.0714
Å
α Angle
59.77
°
β Angle
59.77
°
γ Angle
59.77
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 17.86 | 4.9657 | 100.0 | (1,1,1) |
| 17.95 | 4.9431 | 17.5 | (1,0,0) |
| 20.73 | 4.2857 | 6.7 | (1,1,0) |
| 29.42 | 3.0356 | 2.7 | (2,1,1) |
| 29.53 | 3.0253 | 2.9 | (1,0,-1) |
| 34.63 | 2.5900 | 1.3 | (2,2,1) |
| 34.72 | 2.5836 | 5.5 | (2,1,0) |
| 34.77 | 2.5804 | 45.6 | (1,1,-1) |
| 36.18 | 2.4829 | 6.6 | (2,2,2) |
| 36.35 | 2.4715 | 12.6 | (2,0,0) |
| 36.35 | 2.4715 | 6.3 | (0,0,2) |
| 42.17 | 2.1429 | 62.8 | (2,2,0) |
| 46.03 | 1.9718 | 1.0 | (3,2,2) |
| 46.14 | 1.9675 | 16.6 | (3,1,1) |
| 46.24 | 1.9632 | 1.0 | (2,0,-1) |
| 47.37 | 1.9193 | 1.5 | (3,2,1) |
| 47.50 | 1.9140 | 1.4 | (2,1,-1) |
| 52.32 | 1.7486 | 1.0 | (3,1,0) |
| 55.52 | 1.6552 | 2.6 | (3,3,3) |
| 55.64 | 1.6519 | 15.1 | (3,3,1) |
| 55.73 | 1.6494 | 1.9 | (3,2,0) |
| 55.79 | 1.6477 | 1.6 | (3,0,0) |
| 61.05 | 1.5178 | 17.7 | (4,2,2) |
| 61.28 | 1.5126 | 18.0 | (2,0,-2) |
Energy Properties
Formation Energy/atom
-1.56217
eV/atom
Energy/atom
-6.21910
eV/atom
Energy above Hull
0.1706
eV/atom
Uncorrected Energy
-5.5251
eV/atom
Volume/atom
10.50
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.0000
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.025410
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.533
Element Family
Metalloid-Nonmetal
Solute Fraction
0.467
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1596
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6407
J/mol·K
Ω Parameter
0.6202
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
41.546%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0093
smaller = more stable mixing
VEC
4.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.110
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8365
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-756586
Reference Citation
The crystal structure and related material properties of Li3Co3TeO8 were obtained from the Materials Project database (MP-ID: mp-756586, 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_Li3Co3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07136070
_cell_length_b 6.07136070
_cell_length_c 6.07136053
_cell_angle_alpha 59.77333237
_cell_angle_beta 59.77333237
_cell_angle_gamma 59.77333376
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Co3TeO8
_chemical_formula_sum 'Li3 Co3 Te1 O8'
_cell_volume 157.43535810
_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 0.50000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.00000000 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Co Co3 1 0.00000000 0.50000000 0.50000000 1.0
Co Co4 1 0.50000000 0.00000000 0.50000000 1.0
Co Co5 1 0.50000000 0.50000000 0.00000000 1.0
Te Te6 1 0.00000000 0.00000000 0.00000000 1.0
O O7 1 0.73660800 0.73660800 0.73660800 1.0
O O8 1 0.77096000 0.22862200 0.22862200 1.0
O O9 1 0.22862200 0.77096000 0.22862200 1.0
O O10 1 0.26339200 0.26339200 0.26339200 1.0
O O11 1 0.22862200 0.22862200 0.77096000 1.0
O O12 1 0.22904000 0.77137800 0.77137800 1.0
O O13 1 0.77137800 0.22904000 0.77137800 1.0
O O14 1 0.77137800 0.77137800 0.22904000 1.0
