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KTc

Alexandria ALEX

Alex-ID: agm004465638 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
KTc
Alex-ID
agm004465638
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
894.09
ų
Cell a
6.3945
Å
Cell b
14.7342
Å
Cell c
9.4895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTc
K
16.00 · 50.0%
Tc
16.00 · 50.0%

Energy & Stability

Energy above hull
1.3616
eV/atom
Formation energy
1.3616
eV/atom
Corrected total energy
-139.9193
eV
Raw total energy
-139.9193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
43.7264
Total magnetisation
9.8956
μB

Additional Information

Prototype ID

AB_2169_spg70

Decomposition

Tc K

Computed at

2022-05-30 08:10:29.944159

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: agm004465638).

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 agm004465638
data_agm004465638
_cell_length_a     6.39451
_cell_length_b     14.73420
_cell_length_c     9.48955
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       894.08634
_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 0.00000 0.00000 0.65727 1.00000
  K2 K 0.00000 0.00000 0.34273 1.00000
  K3 K 0.25000 0.75000 0.59273 1.00000
  K4 K 0.25000 0.75000 0.90727 1.00000
  K5 K 0.00000 0.50000 0.15727 1.00000
  K6 K 0.00000 0.50000 0.84273 1.00000
  K7 K 0.25000 0.25000 0.09273 1.00000
  K8 K 0.25000 0.25000 0.40727 1.00000
  K9 K 0.50000 0.00000 0.15727 1.00000
  K10 K 0.50000 0.00000 0.84273 1.00000
  K11 K 0.75000 0.75000 0.09273 1.00000
  K12 K 0.75000 0.75000 0.40727 1.00000
  K13 K 0.50000 0.50000 0.65727 1.00000
  K14 K 0.50000 0.50000 0.34273 1.00000
  K15 K 0.75000 0.25000 0.59273 1.00000
  K16 K 0.75000 0.25000 0.90727 1.00000
  Tc1 Tc 0.00000 0.07222 0.00000 1.00000
  Tc2 Tc 0.00000 0.92778 0.00000 1.00000
  Tc3 Tc 0.25000 0.67778 0.25000 1.00000
  Tc4 Tc 0.25000 0.82222 0.25000 1.00000
  Tc5 Tc 0.00000 0.57222 0.50000 1.00000
  Tc6 Tc 0.00000 0.42778 0.50000 1.00000
  Tc7 Tc 0.25000 0.17778 0.75000 1.00000
  Tc8 Tc 0.25000 0.32222 0.75000 1.00000
  Tc9 Tc 0.50000 0.07222 0.50000 1.00000
  Tc10 Tc 0.50000 0.92778 0.50000 1.00000
  Tc11 Tc 0.75000 0.67778 0.75000 1.00000
  Tc12 Tc 0.75000 0.82222 0.75000 1.00000
  Tc13 Tc 0.50000 0.57222 0.00000 1.00000
  Tc14 Tc 0.50000 0.42778 0.00000 1.00000
  Tc15 Tc 0.75000 0.17778 0.25000 1.00000
  Tc16 Tc 0.75000 0.32222 0.25000 1.00000
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