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K(AlGa)2

Alexandria ALEX

Alex-ID: agm005832071 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
K(AlGa)2
Alex-ID
agm005832071
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
225.63
ų
Cell a
4.3445
Å
Cell b
4.3868
Å
Cell c
12.2348
Å
α angle
100.33
°
β angle
100.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(AlGa)2
K
2.00 · 20.0%
Al
4.00 · 40.0%
Ga
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.0193
eV/atom
Corrected total energy
-29.4970
eV
Raw total energy
-29.4970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
3.3047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_186_spg74

Decomposition

Al19Ga K2Ga3 KGa3

Computed at

2023-08-03 09:38:40.524700

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: agm005832071).

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 agm005832071
data_agm005832071
_cell_length_a     4.34455
_cell_length_b     4.38675
_cell_length_c     12.23478
_cell_angle_alpha  100.32748
_cell_angle_beta   100.22704
_cell_angle_gamma  90.00000
_cell_volume       225.63164
_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 0.83803 0.58803 0.67605 1.00000
  K2 K 0.16197 0.41197 0.32395 1.00000
  Al1 Al 0.54118 0.29118 0.08236 1.00000
  Al2 Al 0.96208 0.21208 0.92417 1.00000
  Al3 Al 0.45882 0.70882 0.91764 1.00000
  Al4 Al 0.03792 0.78792 0.07583 1.00000
  Ga1 Ga 0.72239 0.97239 0.44478 1.00000
  Ga2 Ga 0.27761 0.02761 0.55522 1.00000
  Ga3 Ga 0.39174 0.14174 0.78348 1.00000
  Ga4 Ga 0.60826 0.85826 0.21652 1.00000
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