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KAl2Co

Alexandria ALEX

Alex-ID: agm002788264 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
KAl2Co
Alex-ID
agm002788264
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
239.11
ų
Cell a
6.0185
Å
Cell b
6.0185
Å
Cell c
7.8541
Å
α angle
67.47
°
β angle
67.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAl2Co
K
2.00 · 25.0%
Co
2.00 · 25.0%
Al
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6581
eV/atom
Formation energy
0.2934
eV/atom
Corrected total energy
-29.0866
eV
Raw total energy
-29.0866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0427
eV
DOS at Fermi level
0.6461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_433_spg141

Decomposition

Al5Co2 K AlCo

Computed at

2016-01-13 15:06:28

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: agm002788264).

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 agm002788264
data_agm002788264
_cell_length_a     6.01845
_cell_length_b     6.01845
_cell_length_c     7.85407
_cell_angle_alpha  67.47155
_cell_angle_beta   67.47155
_cell_angle_gamma  90.00000
_cell_volume       239.10665
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.25000 0.75000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Al1 Al 0.87499 0.12500 0.25000 1.00000
  Al2 Al 0.87501 0.62500 0.25000 1.00000
  Al3 Al 0.37500 0.12501 0.75000 1.00000
  Al4 Al 0.87500 0.12499 0.75000 1.00000
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