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KBaGa

Alexandria ALEX

Alex-ID: agm005659078 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
KBaGa
Alex-ID
agm005659078
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
297.03
ų
Cell a
4.5296
Å
Cell b
4.5295
Å
Cell c
16.7167
Å
α angle
90.00
°
β angle
90.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaGa
K
2.00 · 33.3%
Ba
2.00 · 33.3%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.2482
eV/atom
Corrected total energy
-13.5976
eV
Raw total energy
-13.5976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
4.1712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1019_spg164

Decomposition

Ba8Ga7 BaGa2 K

Computed at

2023-06-19 10:33:29.311239

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: agm005659078).

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 agm005659078
data_agm005659078
_cell_length_a     4.52963
_cell_length_b     4.52951
_cell_length_c     16.71673
_cell_angle_alpha  89.99755
_cell_angle_beta   90.01737
_cell_angle_gamma  60.00107
_cell_volume       297.02976
_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 0.62716 0.98085 0.67355 1.00000
  K2 K 0.95962 0.31479 0.90828 1.00000
  Ba1 Ba 0.29654 0.64393 0.43200 1.00000
  Ba2 Ba 0.29597 0.64427 0.14944 1.00000
  Ga1 Ga 0.62998 0.97722 0.30003 1.00000
  Ga2 Ga 0.96319 0.31062 0.28140 1.00000
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