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KTcCl6

Alexandria ALEX

Alex-ID: agm080962702 · Space group: Pa-3 (#205)

Alexandria Database API

Basic Information

Formula
KTcCl6
Alex-ID
agm080962702
Elements
3
Sites
32
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
964.14
ų
Cell a
9.8790
Å
Cell b
9.8790
Å
Cell c
9.8790
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTcCl6
K
4.00 · 12.5%
Tc
4.00 · 12.5%
Cl
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-1.3700
eV/atom
Corrected total energy
-119.8050
eV
Raw total energy
-119.8050
eV

Electronic Structure

Indirect band gap
0.0323
eV
Direct band gap
0.0361
eV
DOS at Fermi level
31.9817
Total magnetisation
7.9997
μB

Additional Information

Prototype ID

ABC6_165_spg201

Decomposition

TcCl4 KCl7 K2TcCl6

Computed at

2025-02-27 03:53:15

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: agm080962702).

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 agm080962702
data_agm080962702
_cell_length_a     9.87901
_cell_length_b     9.87901
_cell_length_c     9.87901
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       964.14141
_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 0.50000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.50000 1.00000
  Tc3 Tc 0.00000 0.50000 0.50000 1.00000
  Tc4 Tc 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.92468 0.12449 0.18624 1.00000
  Cl2 Cl 0.57532 0.87551 0.68624 1.00000
  Cl3 Cl 0.07532 0.62449 0.31376 1.00000
  Cl4 Cl 0.42468 0.37551 0.81376 1.00000
  Cl5 Cl 0.18624 0.92468 0.12449 1.00000
  Cl6 Cl 0.68624 0.57532 0.87551 1.00000
  Cl7 Cl 0.31376 0.07532 0.62449 1.00000
  Cl8 Cl 0.81376 0.42468 0.37551 1.00000
  Cl9 Cl 0.12449 0.18624 0.92468 1.00000
  Cl10 Cl 0.87551 0.68624 0.57532 1.00000
  Cl11 Cl 0.62449 0.31376 0.07532 1.00000
  Cl12 Cl 0.37551 0.81376 0.42468 1.00000
  Cl13 Cl 0.07532 0.87551 0.81376 1.00000
  Cl14 Cl 0.42468 0.12449 0.31376 1.00000
  Cl15 Cl 0.92468 0.37551 0.68624 1.00000
  Cl16 Cl 0.57532 0.62449 0.18624 1.00000
  Cl17 Cl 0.81376 0.07532 0.87551 1.00000
  Cl18 Cl 0.31376 0.42468 0.12449 1.00000
  Cl19 Cl 0.68624 0.92468 0.37551 1.00000
  Cl20 Cl 0.18624 0.57532 0.62449 1.00000
  Cl21 Cl 0.87551 0.81376 0.07532 1.00000
  Cl22 Cl 0.12449 0.31376 0.42468 1.00000
  Cl23 Cl 0.37551 0.68624 0.92468 1.00000
  Cl24 Cl 0.62449 0.18624 0.57532 1.00000
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