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KBaSiHO4

Alexandria ALEX

Alex-ID: agm003218052 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
KBaSiHO4
Alex-ID
agm003218052
Elements
5
Sites
16
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
254.27
ų
Cell a
8.1240
Å
Cell b
5.8865
Å
Cell c
6.0474
Å
α angle
61.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaSiHO4
K
2.00 · 12.5%
Ba
2.00 · 12.5%
Si
2.00 · 12.5%
H
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-2.7360
eV/atom
Corrected total energy
-106.8175
eV
Raw total energy
-101.1992
eV

Electronic Structure

Indirect band gap
3.9773
eV
Direct band gap
3.9773
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCDE4_6_spg4

Decomposition

KH3O2 BaSiO3 K2SiO3 Ba2SiO4

Computed at

2021-12-06 07:54:43.296962

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: agm003218052).

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 agm003218052
data_agm003218052
_cell_length_a     8.12404
_cell_length_b     5.88651
_cell_length_c     6.04737
_cell_angle_alpha  61.54779
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.26803
_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 0.22957 0.36743 0.30168 1.00000
  K2 K 0.72957 0.63257 0.69832 1.00000
  Ba1 Ba 0.48255 0.01585 0.99500 1.00000
  Ba2 Ba 0.98255 0.98415 0.00500 1.00000
  Si1 Si 0.24575 0.70072 0.62181 1.00000
  Si2 Si 0.74575 0.29928 0.37819 1.00000
  H1 H 0.00995 0.51157 0.54451 1.00000
  H2 H 0.50995 0.48843 0.45549 1.00000
  O1 O 0.24175 0.83548 0.80354 1.00000
  O2 O 0.74175 0.16452 0.19646 1.00000
  O3 O 0.23334 0.90788 0.32073 1.00000
  O4 O 0.73334 0.09212 0.67927 1.00000
  O5 O 0.40305 0.50356 0.67680 1.00000
  O6 O 0.90305 0.49644 0.32320 1.00000
  O7 O 0.07103 0.51048 0.69289 1.00000
  O8 O 0.57103 0.48952 0.30711 1.00000
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