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Cs2TcI5Cl

Alexandria ALEX

Alex-ID: agm005168019 · Space group: I4mm (#107)

Basic Information

Formula
Cs2TcI5Cl
Alex-ID
agm005168019
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
397.74
ų
Cell a
8.2700
Å
Cell b
8.2700
Å
Cell c
8.2700
Å
α angle
89.38
°
β angle
120.36
°
γ angle
120.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TcI5Cl
Cs
2.00 · 22.2%
Tc
1.00 · 11.1%
I
5.00 · 55.6%
Cl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.9404
eV/atom
Corrected total energy
-29.5469
eV
Raw total energy
-29.5469
eV

Electronic Structure

Indirect band gap
0.6099
eV
Direct band gap
0.6348
eV
DOS at Fermi level
-0.0924
Total magnetisation
3.0725
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

Cs2TcCl6 Cs2TcI6

Computed at

2023-01-20 00:09:47.005981

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: agm005168019).

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 agm005168019
data_agm005168019
_cell_length_a     8.27004
_cell_length_b     8.27004
_cell_length_c     8.27004
_cell_angle_alpha  89.37529
_cell_angle_beta   120.36133
_cell_angle_gamma  120.36133
_cell_volume       397.74221
_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 0.24788 0.74788 1.00000
  Cs2 Cs 0.50000 0.74788 0.24788 1.00000
  Tc1 Tc 1.00000 0.99574 0.99574 1.00000
  I1 I 0.47498 0.23403 0.23403 1.00000
  I2 I 0.52502 0.75906 0.75906 1.00000
  I3 I 0.00000 0.75906 0.23403 1.00000
  I4 I 0.00000 0.23403 0.75906 1.00000
  I5 I 1.00000 0.22938 0.22938 1.00000
  Cl1 Cl 1.00000 0.79297 0.79297 1.00000
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