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KBaAl

Alexandria ALEX

Alex-ID: agm005659967 · Space group: P-3m1 (#164)

Basic Information

Formula
KBaAl
Alex-ID
agm005659967
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
308.07
ų
Cell a
4.6041
Å
Cell b
4.6043
Å
Cell c
16.7805
Å
α angle
90.00
°
β angle
90.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaAl
K
2.00 · 33.3%
Ba
2.00 · 33.3%
Al
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.1239
eV/atom
Corrected total energy
-14.2846
eV
Raw total energy
-14.2846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.3086
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1019_spg164

Decomposition

Ba4Al5 K Ba

Computed at

2023-06-16 20:44:41.407496

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: agm005659967).

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 agm005659967
data_agm005659967
_cell_length_a     4.60415
_cell_length_b     4.60434
_cell_length_c     16.78046
_cell_angle_alpha  90.00108
_cell_angle_beta   90.01824
_cell_angle_gamma  60.00007
_cell_volume       308.07114
_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 0.62819 0.98074 0.67415 1.00000
  K2 K 0.96050 0.31492 0.90734 1.00000
  Ba1 Ba 0.29617 0.64392 0.43424 1.00000
  Ba2 Ba 0.29567 0.64417 0.14738 1.00000
  Al1 Al 0.62931 0.97730 0.29123 1.00000
  Al2 Al 0.96264 0.31062 0.29036 1.00000
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