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Co3Te

Alexandria ALEX

Alex-ID: agm005496759 · Space group: Cmcm (#63)

Basic Information

Formula
Co3Te
Alex-ID
agm005496759
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
127.93
ų
Cell a
5.6912
Å
Cell b
5.6912
Å
Cell c
4.0151
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Te
Co
6.00 · 75.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4225
eV/atom
Formation energy
0.3493
eV/atom
Corrected total energy
-46.2316
eV
Raw total energy
-46.2316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
13.9163
Total magnetisation
8.7149
μB

Additional Information

Prototype ID

AB3_1838_spg63

Decomposition

CoTe2 Co

Computed at

2023-03-18 18:24:02.178125

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005496759).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005496759
data_agm005496759
_cell_length_a     5.69123
_cell_length_b     5.69123
_cell_length_c     4.01511
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.35106
_cell_volume       127.93349
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Co1 Co 0.93963 0.06037 0.75000 1.00000
  Co2 Co 0.06037 0.93963 0.25000 1.00000
  Co3 Co 0.03713 0.64331 0.75000 1.00000
  Co4 Co 0.96287 0.35669 0.25000 1.00000
  Co5 Co 0.35669 0.96287 0.75000 1.00000
  Co6 Co 0.64331 0.03713 0.25000 1.00000
  Te1 Te 0.35103 0.64897 0.25000 1.00000
  Te2 Te 0.64897 0.35103 0.75000 1.00000
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