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KAl

Alexandria ALEX

Alex-ID: agm005491732 · Space group: P2_13 (#198)

Basic Information

Formula
KAl
Alex-ID
agm005491732
Elements
2
Sites
8
Space group
P2_13 (#198)
Crystal system
cubic
Volume
287.16
ų
Cell a
6.5974
Å
Cell b
6.5974
Å
Cell c
6.5974
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAl
K
4.00 · 50.0%
Al
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5924
eV/atom
Formation energy
0.5924
eV/atom
Corrected total energy
-14.6516
eV
Raw total energy
-14.6516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0431
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_9_spg198

Decomposition

Al K

Computed at

2023-03-18 08:02:16.598413

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: agm005491732).

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 agm005491732
data_agm005491732
_cell_length_a     6.59739
_cell_length_b     6.59739
_cell_length_c     6.59739
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.15549
_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 0.40934 0.90934 0.59066 1.00000
  K2 K 0.09066 0.09066 0.09066 1.00000
  K3 K 0.59066 0.40934 0.90934 1.00000
  K4 K 0.90934 0.59066 0.40934 1.00000
  Al1 Al 0.10472 0.60472 0.89528 1.00000
  Al2 Al 0.39528 0.39528 0.39528 1.00000
  Al3 Al 0.89528 0.10472 0.60472 1.00000
  Al4 Al 0.60472 0.89528 0.10472 1.00000
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