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KAl3

Alexandria ALEX

Alex-ID: agm005491731 · Space group: Cmcm (#63)

Basic Information

Formula
KAl3
Alex-ID
agm005491731
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
195.28
ų
Cell a
6.5859
Å
Cell b
6.5859
Å
Cell c
4.5667
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAl3
K
2.00 · 25.0%
Al
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3541
eV/atom
Formation energy
0.3541
eV/atom
Corrected total energy
-21.8452
eV
Raw total energy
-21.8452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
4.0722
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_194_spg63

Decomposition

Al K

Computed at

2023-03-18 07:50:58.544187

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: agm005491731).

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 agm005491731
data_agm005491731
_cell_length_a     6.58591
_cell_length_b     6.58591
_cell_length_c     4.56666
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.63942
_cell_volume       195.27874
_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 0.41325 0.58675 0.25000 1.00000
  K2 K 0.58675 0.41325 0.75000 1.00000
  Al1 Al 0.92443 0.07557 0.75000 1.00000
  Al2 Al 0.07557 0.92443 0.25000 1.00000
  Al3 Al 0.05530 0.63753 0.75000 1.00000
  Al4 Al 0.94470 0.36247 0.25000 1.00000
  Al5 Al 0.36247 0.94470 0.75000 1.00000
  Al6 Al 0.63753 0.05530 0.25000 1.00000
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