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K2TcBr5Cl

Alexandria ALEX

Alex-ID: agm005167828 · Space group: I4mm (#107)

Basic Information

Formula
K2TcBr5Cl
Alex-ID
agm005167828
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
291.32
ų
Cell a
7.4191
Å
Cell b
7.4191
Å
Cell c
7.4191
Å
α angle
91.04
°
β angle
119.40
°
γ angle
119.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TcBr5Cl
K
2.00 · 22.2%
Tc
1.00 · 11.1%
Br
5.00 · 55.6%
Cl
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-1.1429
eV/atom
Corrected total energy
-32.4744
eV
Raw total energy
-32.4744
eV

Electronic Structure

Indirect band gap
1.0452
eV
Direct band gap
1.0485
eV
DOS at Fermi level
-0.0239
Total magnetisation
2.9908
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

K2TcBr6 K2TcCl6

Computed at

2023-01-20 00:04:49.594455

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: agm005167828).

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 agm005167828
data_agm005167828
_cell_length_a     7.41908
_cell_length_b     7.41908
_cell_length_c     7.41908
_cell_angle_alpha  91.03829
_cell_angle_beta   119.40236
_cell_angle_gamma  119.40236
_cell_volume       291.31552
_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
  K1 K 0.50000 0.24856 0.74856 1.00000
  K2 K 0.50000 0.74856 0.24856 1.00000
  Tc1 Tc 1.00000 0.99765 0.99765 1.00000
  Br1 Br 0.47940 0.23851 0.23851 1.00000
  Br2 Br 0.52060 0.75911 0.75911 1.00000
  Br3 Br 0.00000 0.75910 0.23851 1.00000
  Br4 Br 0.00000 0.23851 0.75910 1.00000
  Br5 Br 1.00000 0.24064 0.24064 1.00000
  Cl1 Cl 0.00000 0.76940 0.76940 1.00000
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