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K4TcF8

Alexandria ALEX

Alex-ID: agm098010378 · Space group: P1 (#1)

Basic Information

Formula
K4TcF8
Alex-ID
agm098010378
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
266.99
ų
Cell a
6.0151
Å
Cell b
7.3084
Å
Cell c
6.9608
Å
α angle
114.04
°
β angle
77.96
°
γ angle
106.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4TcF8
K
4.00 · 30.8%
Tc
1.00 · 7.7%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-2.8444
eV/atom
Corrected total energy
-63.1162
eV
Raw total energy
-63.1162
eV

Electronic Structure

Indirect band gap
1.9014
eV
Direct band gap
1.9143
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB4C8_1550_spg2

Decomposition

K2TcF6 KF

Computed at

2025-06-15 10:10:03

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: agm098010378).

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 agm098010378
data_agm098010378
_cell_length_a     6.01515
_cell_length_b     7.30838
_cell_length_c     6.96084
_cell_angle_alpha  114.03679
_cell_angle_beta   77.95621
_cell_angle_gamma  106.02444
_cell_volume       266.99194
_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 0.17347 0.00884 0.68997 1.00000
  K2 K 0.85190 0.96731 0.35151 1.00000
  K3 K 0.13822 0.49756 0.04973 1.00000
  K4 K 0.73288 0.48445 0.62181 1.00000
  Tc1 Tc 0.51699 0.01158 0.02984 1.00000
  F1 F 0.56992 0.90800 0.71935 1.00000
  F2 F 0.58139 0.75495 0.01984 1.00000
  F3 F 0.01232 0.29628 0.66705 1.00000
  F4 F 0.84742 0.14242 0.05803 1.00000
  F5 F 0.18636 0.87136 0.00823 1.00000
  F6 F 0.97597 0.69309 0.41487 1.00000
  F7 F 0.44386 0.25603 0.02596 1.00000
  F8 F 0.46931 0.10813 0.34381 1.00000
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