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K2Al2Tc

Alexandria ALEX

Alex-ID: agm002953956 · Space group: P4/mbm (#127)

Basic Information

Formula
K2Al2Tc
Alex-ID
agm002953956
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
294.11
ų
Cell a
6.9223
Å
Cell b
6.9223
Å
Cell c
6.1378
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Al2Tc
K
4.00 · 40.0%
Tc
2.00 · 20.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.7870
eV/atom
Formation energy
0.5046
eV/atom
Corrected total energy
-35.0770
eV
Raw total energy
-35.0770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2037
Total magnetisation
1.9135
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Al2Tc K

Computed at

2016-12-05 14:25:01

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: agm002953956).

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 agm002953956
data_agm002953956
_cell_length_a     6.92227
_cell_length_b     6.92227
_cell_length_c     6.13782
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.11055
_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 0.16664 0.66664 0.50000 1.00000
  K2 K 0.66664 0.83336 0.50000 1.00000
  K3 K 0.83336 0.33336 0.50000 1.00000
  K4 K 0.33336 0.16664 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.28428 0.78428 0.00000 1.00000
  Al2 Al 0.78428 0.71572 0.00000 1.00000
  Al3 Al 0.71572 0.21572 0.00000 1.00000
  Al4 Al 0.21572 0.28428 0.00000 1.00000
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