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CsCo3Te5

Alexandria ALEX

Alex-ID: agm072448136 · Space group: P6/mmm (#191)

Basic Information

Formula
CsCo3Te5
Alex-ID
agm072448136
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
255.09
ų
Cell a
5.9376
Å
Cell b
5.9376
Å
Cell c
8.3549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCo3Te5
Cs
1.00 · 11.1%
Co
3.00 · 33.3%
Te
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.1935
eV/atom
Corrected total energy
-39.6774
eV
Raw total energy
-39.6774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
8.2664
Total magnetisation
1.1813
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

CoTe2 Co CsTe

Computed at

2024-09-24 02:34:20.341437

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: agm072448136).

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 agm072448136
data_agm072448136
_cell_length_a     5.93760
_cell_length_b     5.93760
_cell_length_c     8.35494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       255.09148
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.66667 0.33333 0.71954 1.00000
  Te3 Te 0.33333 0.66667 0.28046 1.00000
  Te4 Te 0.33333 0.66667 0.71954 1.00000
  Te5 Te 0.66667 0.33333 0.28046 1.00000
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