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CsCoTcCl6

Alexandria ALEX

Alex-ID: agm005100345 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsCoTcCl6
Alex-ID
agm005100345
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
275.94
ų
Cell a
6.3504
Å
Cell b
6.3506
Å
Cell c
7.9010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCoTcCl6
Cs
1.00 · 11.1%
Co
1.00 · 11.1%
Tc
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-1.3070
eV/atom
Corrected total energy
-37.6326
eV
Raw total energy
-37.6326
eV

Electronic Structure

Indirect band gap
0.0046
eV
Direct band gap
0.0192
eV
DOS at Fermi level
8.0218
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

Cs2TcCl6 CoCl2 Co TcCl3

Computed at

2022-08-12 11:33:32.437180

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: agm005100345).

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 agm005100345
data_agm005100345
_cell_length_a     6.35038
_cell_length_b     6.35055
_cell_length_c     7.90099
_cell_angle_alpha  90.00211
_cell_angle_beta   90.00186
_cell_angle_gamma  59.99680
_cell_volume       275.93694
_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 0.00003 0.99997 0.99999 1.00000
  Co1 Co 0.66664 0.66667 0.49999 1.00000
  Tc1 Tc 0.33330 0.33335 0.49998 1.00000
  Cl1 Cl 0.00677 0.36708 0.32734 1.00000
  Cl2 Cl 0.36707 0.00684 0.67266 1.00000
  Cl3 Cl 0.62609 0.36710 0.67264 1.00000
  Cl4 Cl 0.00678 0.62613 0.67267 1.00000
  Cl5 Cl 0.36703 0.62610 0.32733 1.00000
  Cl6 Cl 0.62606 0.00681 0.32731 1.00000
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