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KTc(BrCl)3

Alexandria ALEX

Alex-ID: agm080683491 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
KTc(BrCl)3
Alex-ID
agm080683491
Elements
4
Sites
32
Space group
P2_13 (#198)
Crystal system
cubic
Volume
1,098.09
ų
Cell a
10.3168
Å
Cell b
10.3168
Å
Cell c
10.3168
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTc(BrCl)3
K
4.00 · 12.5%
Tc
4.00 · 12.5%
Br
12.00 · 37.5%
Cl
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-1.0171
eV/atom
Corrected total energy
-113.5394
eV
Raw total energy
-113.5394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
16.4919
Total magnetisation
7.9009
μB

Additional Information

Prototype ID

ABC3D3_148_spg198

Decomposition

K2TcCl6 TcBr4 Br

Computed at

2025-02-23 01:50:02

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: agm080683491).

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 agm080683491
data_agm080683491
_cell_length_a     10.31681
_cell_length_b     10.31681
_cell_length_c     10.31681
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1098.08697
_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 0.79071 0.79071 0.79071 1.00000
  K2 K 0.70929 0.20929 0.29071 1.00000
  K3 K 0.20929 0.29071 0.70929 1.00000
  K4 K 0.29071 0.70929 0.20929 1.00000
  Tc1 Tc 0.02220 0.02220 0.02220 1.00000
  Tc2 Tc 0.47780 0.97780 0.52220 1.00000
  Tc3 Tc 0.97780 0.52220 0.47780 1.00000
  Tc4 Tc 0.52220 0.47780 0.97780 1.00000
  Br1 Br 0.73927 0.50983 0.47445 1.00000
  Br2 Br 0.76073 0.49017 0.97445 1.00000
  Br3 Br 0.26073 0.00983 0.02555 1.00000
  Br4 Br 0.23927 0.99017 0.52555 1.00000
  Br5 Br 0.47445 0.73927 0.50983 1.00000
  Br6 Br 0.97445 0.76073 0.49017 1.00000
  Br7 Br 0.02555 0.26073 0.00983 1.00000
  Br8 Br 0.52555 0.23927 0.99017 1.00000
  Br9 Br 0.50983 0.47445 0.73927 1.00000
  Br10 Br 0.49017 0.97445 0.76073 1.00000
  Br11 Br 0.00983 0.02555 0.26073 1.00000
  Br12 Br 0.99017 0.52555 0.23927 1.00000
  Cl1 Cl 0.48433 0.98000 0.29205 1.00000
  Cl2 Cl 0.01567 0.02000 0.79205 1.00000
  Cl3 Cl 0.51567 0.48000 0.20795 1.00000
  Cl4 Cl 0.98433 0.52000 0.70795 1.00000
  Cl5 Cl 0.29205 0.48433 0.98000 1.00000
  Cl6 Cl 0.79205 0.01567 0.02000 1.00000
  Cl7 Cl 0.20795 0.51567 0.48000 1.00000
  Cl8 Cl 0.70795 0.98433 0.52000 1.00000
  Cl9 Cl 0.98000 0.29205 0.48433 1.00000
  Cl10 Cl 0.02000 0.79205 0.01567 1.00000
  Cl11 Cl 0.48000 0.20795 0.51567 1.00000
  Cl12 Cl 0.52000 0.70795 0.98433 1.00000
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