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KAlP

Alexandria ALEX

Alex-ID: agm003201482 · Space group: C2/m (#12)

Basic Information

Formula
KAlP
Alex-ID
agm003201482
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.86
ų
Cell a
7.4666
Å
Cell b
5.6292
Å
Cell c
3.9268
Å
α angle
69.58
°
β angle
74.73
°
γ angle
93.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAlP
P
2.00 · 33.3%
K
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4803
eV/atom
Corrected total energy
-23.3969
eV
Raw total energy
-23.3969
eV

Electronic Structure

Indirect band gap
0.6882
eV
Direct band gap
1.4851
eV
DOS at Fermi level
-0.0182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_51_spg12

Decomposition

KAlP

Computed at

2021-12-05 12:19:50.708810

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: agm003201482).

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 agm003201482
data_agm003201482
_cell_length_a     7.46663
_cell_length_b     5.62925
_cell_length_c     3.92681
_cell_angle_alpha  69.58303
_cell_angle_beta   74.73332
_cell_angle_gamma  93.91852
_cell_volume       146.86150
_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
  P1 P 0.77516 0.42504 0.42139 1.00000
  P2 P 0.20549 0.69168 0.57261 1.00000
  K1 K 0.34897 0.28170 0.20562 1.00000
  K2 K 0.63175 0.83501 0.78834 1.00000
  Al1 Al 0.94709 0.31261 0.89153 1.00000
  Al2 Al 0.03356 0.80412 0.10248 1.00000
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