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KTc

Alexandria ALEX

Alex-ID: agm004465635 · Space group: P4/m (#83)

Basic Information

Formula
KTc
Alex-ID
agm004465635
Elements
2
Sites
16
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
674.05
ų
Cell a
13.4698
Å
Cell b
13.4698
Å
Cell c
3.7151
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTc
K
8.00 · 50.0%
Tc
8.00 · 50.0%

Energy & Stability

Energy above hull
0.9739
eV/atom
Formation energy
0.9739
eV/atom
Corrected total energy
-76.1626
eV
Raw total energy
-76.1626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0351
eV
DOS at Fermi level
13.5345
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB_2342_spg123

Decomposition

Tc K

Computed at

2022-05-30 08:03:40.033285

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: agm004465635).

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 agm004465635
data_agm004465635
_cell_length_a     13.46980
_cell_length_b     13.46980
_cell_length_c     3.71507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       674.04563
_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 0.68533 0.64814 0.50000 1.00000
  K2 K 0.31467 0.35186 0.50000 1.00000
  K3 K 0.35186 0.68533 0.50000 1.00000
  K4 K 0.64814 0.31467 0.50000 1.00000
  K5 K 0.00473 0.28862 0.00000 1.00000
  K6 K 0.99527 0.71138 0.00000 1.00000
  K7 K 0.71138 0.00473 0.00000 1.00000
  K8 K 0.28862 0.99527 0.00000 1.00000
  Tc1 Tc 0.90926 0.49926 0.50000 1.00000
  Tc2 Tc 0.09074 0.50074 0.50000 1.00000
  Tc3 Tc 0.50074 0.90926 0.50000 1.00000
  Tc4 Tc 0.49926 0.09074 0.50000 1.00000
  Tc5 Tc 0.81817 0.46332 0.00000 1.00000
  Tc6 Tc 0.18183 0.53668 0.00000 1.00000
  Tc7 Tc 0.53668 0.81817 0.00000 1.00000
  Tc8 Tc 0.46332 0.18183 0.00000 1.00000
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