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CsVTcCl6

Alexandria ALEX

Alex-ID: agm005100377 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsVTcCl6
Alex-ID
agm005100377
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
279.20
ų
Cell a
6.3787
Å
Cell b
6.3789
Å
Cell c
7.9274
Å
α angle
89.95
°
β angle
90.05
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsVTcCl6
Cs
1.00 · 11.1%
V
1.00 · 11.1%
Tc
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1497
eV/atom
Formation energy
-1.4927
eV/atom
Corrected total energy
-41.2985
eV
Raw total energy
-41.2985
eV

Electronic Structure

Indirect band gap
0.0794
eV
Direct band gap
0.0900
eV
DOS at Fermi level
14.7765
Total magnetisation
4.5714
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

Cs2TcCl6 VCl3 Tc

Computed at

2022-12-14 20:15:46.566953

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: agm005100377).

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 agm005100377
data_agm005100377
_cell_length_a     6.37865
_cell_length_b     6.37894
_cell_length_c     7.92737
_cell_angle_alpha  89.95049
_cell_angle_beta   90.05331
_cell_angle_gamma  59.94859
_cell_volume       279.19742
_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 0.00004 0.00006 0.00000 1.00000
  V1 V 0.66640 0.66644 0.49998 1.00000
  Tc1 Tc 0.33310 0.33311 0.49999 1.00000
  Cl1 Cl 0.00384 0.36712 0.32552 1.00000
  Cl2 Cl 0.36707 0.00387 0.67444 1.00000
  Cl3 Cl 0.62786 0.36770 0.67494 1.00000
  Cl4 Cl 0.00454 0.62931 0.67421 1.00000
  Cl5 Cl 0.36762 0.62788 0.32505 1.00000
  Cl6 Cl 0.62931 0.00456 0.32578 1.00000
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