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Cs2TcSF5

Alexandria ALEX

Alex-ID: agm005167883 · Space group: I4mm (#107)

Basic Information

Formula
Cs2TcSF5
Alex-ID
agm005167883
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
212.03
ų
Cell a
6.5906
Å
Cell b
6.5906
Å
Cell c
6.5906
Å
α angle
96.36
°
β angle
116.40
°
γ angle
116.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TcSF5
Cs
2.00 · 22.2%
Tc
1.00 · 11.1%
S
1.00 · 11.1%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-2.4832
eV/atom
Corrected total energy
-45.6578
eV
Raw total energy
-44.9944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7737
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

Cs3TcF7 Cs2TcF6 CsS10 TcS2

Computed at

2023-01-20 22:14:08.173414

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: agm005167883).

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 agm005167883
data_agm005167883
_cell_length_a     6.59064
_cell_length_b     6.59064
_cell_length_c     6.59064
_cell_angle_alpha  96.35977
_cell_angle_beta   116.39867
_cell_angle_gamma  116.39867
_cell_volume       212.03056
_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 0.50000 0.25639 0.75639 1.00000
  Cs2 Cs 0.50000 0.75639 0.25639 1.00000
  Tc1 Tc 0.00000 0.99041 0.99041 1.00000
  S1 S 1.00000 0.74238 0.74238 1.00000
  F1 F 0.40109 0.20910 0.20910 1.00000
  F2 F 0.59891 0.80801 0.80801 1.00000
  F3 F 0.00000 0.80801 0.20910 1.00000
  F4 F 0.00000 0.20910 0.80801 1.00000
  F5 F 1.00000 0.22026 0.22026 1.00000
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