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CoTe6Rh

Alexandria ALEX

Alex-ID: agm005802360 · Space group: C2/m (#12)

Basic Information

Formula
CoTe6Rh
Alex-ID
agm005802360
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
431.44
ų
Cell a
8.2891
Å
Cell b
8.2891
Å
Cell c
8.2010
Å
α angle
109.56
°
β angle
109.55
°
γ angle
109.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoTe6Rh
Co
2.00 · 12.5%
Te
12.00 · 75.0%
Rh
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-0.1121
eV/atom
Corrected total energy
-68.4436
eV
Raw total energy
-68.4436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0372
eV
DOS at Fermi level
9.3890
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_89_spg12

Decomposition

Te8Rh3 CoTe2 Te

Computed at

2023-07-24 18:48:34.161048

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: agm005802360).

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 agm005802360
data_agm005802360
_cell_length_a     8.28913
_cell_length_b     8.28913
_cell_length_c     8.20098
_cell_angle_alpha  109.56065
_cell_angle_beta   109.54922
_cell_angle_gamma  109.73665
_cell_volume       431.43817
_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 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.15302 0.66672 0.81975 1.00000
  Te2 Te 0.84698 0.33328 0.18025 1.00000
  Te3 Te 0.83974 0.68247 0.52221 1.00000
  Te4 Te 0.16026 0.31753 0.47779 1.00000
  Te5 Te 0.83124 0.14900 0.66466 1.00000
  Te6 Te 0.16876 0.85100 0.33534 1.00000
  Te7 Te 0.51566 0.83342 0.66466 1.00000
  Te8 Te 0.48434 0.16658 0.33534 1.00000
  Te9 Te 0.68090 0.83165 0.16301 1.00000
  Te10 Te 0.31910 0.16835 0.83699 1.00000
  Te11 Te 0.66865 0.51789 0.83699 1.00000
  Te12 Te 0.33135 0.48211 0.16301 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
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