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K3AlGa4

Alexandria ALEX

Alex-ID: agm006035232 · Space group: P-1 (#2)

Basic Information

Formula
K3AlGa4
Alex-ID
agm006035232
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
247.27
ų
Cell a
6.8852
Å
Cell b
7.3976
Å
Cell c
9.6374
Å
α angle
132.31
°
β angle
136.44
°
γ angle
65.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3AlGa4
K
3.00 · 37.5%
Al
1.00 · 12.5%
Ga
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-0.0209
eV/atom
Corrected total energy
-19.3363
eV
Raw total energy
-19.3363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1770
eV
DOS at Fermi level
0.8076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1162_spg2

Decomposition

K2Ga3 K Al

Computed at

2023-09-14 09:08:26.337731

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: agm006035232).

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 agm006035232
data_agm006035232
_cell_length_a     6.88517
_cell_length_b     7.39755
_cell_length_c     9.63736
_cell_angle_alpha  132.30509
_cell_angle_beta   136.44418
_cell_angle_gamma  65.75384
_cell_volume       247.26743
_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 0.79555 0.24567 0.61626 1.00000
  K2 K 0.01883 0.99991 0.99995 1.00000
  K3 K 0.24228 0.75455 0.38393 1.00000
  Al1 Al 0.51874 0.50000 0.99997 1.00000
  Ga1 Ga 0.88737 0.66857 0.46491 1.00000
  Ga2 Ga 0.15047 0.33138 0.53501 1.00000
  Ga3 Ga 0.55490 0.23613 0.11802 1.00000
  Ga4 Ga 0.48286 0.76379 0.88194 1.00000
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