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KBaSi

Alexandria ALEX

Alex-ID: agm005685437 · Space group: Cmcm (#63)

Basic Information

Formula
KBaSi
Alex-ID
agm005685437
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
282.13
ų
Cell a
4.6590
Å
Cell b
4.1229
Å
Cell c
14.8714
Å
α angle
90.00
°
β angle
99.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaSi
K
2.00 · 33.3%
Ba
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.2393
eV/atom
Corrected total energy
-18.3316
eV
Raw total energy
-18.3316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
3.3710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1005_spg63

Decomposition

BaSi K

Computed at

2023-06-18 10:59:51.018658

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: agm005685437).

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 agm005685437
data_agm005685437
_cell_length_a     4.65899
_cell_length_b     4.12291
_cell_length_c     14.87142
_cell_angle_alpha  90.00000
_cell_angle_beta   99.01205
_cell_angle_gamma  90.00000
_cell_volume       282.13261
_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 0.81075 0.75000 0.62149 1.00000
  K2 K 0.18925 0.25000 0.37851 1.00000
  Ba1 Ba 0.56482 0.75000 0.12964 1.00000
  Ba2 Ba 0.43518 0.25000 0.87036 1.00000
  Si1 Si 0.97725 0.75000 0.95449 1.00000
  Si2 Si 0.02275 0.25000 0.04551 1.00000
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