CoTe2
传统材料 TRAMP-ID: mp-1009641 · Space group: P-3m1 (#164)
Basic Information
Formula
CoTe2
MP-ID
mp-1009641
Elements
2
Sites
3
Density
7.5815
g/cm³
Volume
68.80
ų
Cell a
3.7571
Å
Cell b
3.7577
Å
Cell c
5.6278
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.01
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 15.75 | 5.6278 | 29.4 | (0,0,0,1) |
| 27.41 | 3.2541 | 7.8 | (1,-1,0,0) |
| 27.41 | 3.2536 | 3.9 | (1,0,-1,0) |
| 31.76 | 2.8171 | 18.8 | (1,-1,0,-1) |
| 31.76 | 2.8171 | 18.8 | (0,1,-1,-1) |
| 31.77 | 2.8170 | 100.0 | (1,-1,0,1) |
| 31.77 | 2.8168 | 50.0 | (1,0,-1,-1) |
| 31.77 | 2.8167 | 18.8 | (1,0,-1,1) |
| 31.80 | 2.8139 | 23.2 | (0,0,0,2) |
| 42.47 | 2.1285 | 13.3 | (1,-1,0,-2) |
| 42.47 | 2.1284 | 31.6 | (1,-1,0,2) |
| 42.47 | 2.1284 | 15.8 | (1,0,-1,-2) |
| 42.47 | 2.1283 | 6.6 | (1,0,-1,2) |
| 48.45 | 1.8788 | 20.7 | (1,-2,1,0) |
| 48.46 | 1.8785 | 41.3 | (2,-1,-1,0) |
| 51.26 | 1.7821 | 1.3 | (1,-2,1,-1) |
| 51.26 | 1.7821 | 1.3 | (1,-2,1,1) |
| 51.27 | 1.7819 | 2.5 | (2,-1,-1,-1) |
| 51.27 | 1.7819 | 1.3 | (1,1,-2,1) |
| 51.27 | 1.7819 | 1.3 | (2,-1,-1,1) |
| 56.57 | 1.6270 | 1.1 | (2,-2,0,0) |
| 56.63 | 1.6252 | 12.2 | (1,-1,0,-3) |
| 56.63 | 1.6252 | 12.2 | (0,1,-1,-3) |
| 56.64 | 1.6252 | 1.7 | (0,1,-1,3) |
Energy Properties
Formation Energy/atom
-0.16567
eV/atom
Energy/atom
-21.52190
eV/atom
Energy above Hull
0.0192
eV/atom
Uncorrected Energy
-21.5219
eV/atom
Volume/atom
22.93
ų
c/a Ratio
1.4979
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.690
Family
Binary Alloy
Matrix Element
Te · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009641
Reference Citation
The crystal structure and related material properties of CoTe2 were obtained from the Materials Project database (MP-ID: mp-1009641, 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_CoTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75707264
_cell_length_b 3.75765050
_cell_length_c 5.62775718
_cell_angle_alpha 89.99999436
_cell_angle_beta 90.00191769
_cell_angle_gamma 120.00508814
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoTe2
_chemical_formula_sum 'Co1 Te2'
_cell_volume 68.80336644
_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 -0.00000000 -0.00000000 -0.00000000 1.0
Te Te1 1 0.66674135 0.33337117 0.76462043 1.0
Te Te2 1 0.33325865 0.66662883 0.23537957 1.0
