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KBaInSi2O7

Alexandria ALEX

Alex-ID: agm010897182 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
KBaInSi2O7
Alex-ID
agm010897182
Elements
5
Sites
24
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
394.50
ų
Cell a
8.3248
Å
Cell b
5.6857
Å
Cell c
8.3379
Å
α angle
88.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaInSi2O7
K
2.00 · 8.3%
Ba
2.00 · 8.3%
In
2.00 · 8.3%
Si
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-2.9248
eV/atom
Corrected total energy
-172.8911
eV
Raw total energy
-163.0590
eV

Electronic Structure

Indirect band gap
3.0688
eV
Direct band gap
3.1618
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2234
μB

Additional Information

Prototype ID

ABCD2E7_107_spg4

Decomposition

K2SiO3 BaSiO3 In2O3 K5In3(SiO3)7

Computed at

2024-04-10 10:34:49.517910

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: agm010897182).

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 agm010897182
data_agm010897182
_cell_length_a     8.32479
_cell_length_b     5.68570
_cell_length_c     8.33790
_cell_angle_alpha  88.42279
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       394.50233
_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 0.66972 0.99607 0.57802 1.00000
  K2 K 0.16972 0.00393 0.42198 1.00000
  Ba1 Ba 0.34374 0.01559 0.90636 1.00000
  Ba2 Ba 0.84374 0.98441 0.09364 1.00000
  In1 In 0.50345 0.49825 0.25271 1.00000
  In2 In 0.00345 0.50175 0.74729 1.00000
  Si1 Si 0.86376 0.44955 0.38025 1.00000
  Si2 Si 0.36376 0.55045 0.61975 1.00000
  Si3 Si 0.13465 0.45178 0.10996 1.00000
  Si4 Si 0.63465 0.54822 0.89004 1.00000
  O1 O 0.84218 0.72995 0.37354 1.00000
  O2 O 0.34218 0.27005 0.62646 1.00000
  O3 O 0.13699 0.73226 0.08194 1.00000
  O4 O 0.63699 0.26774 0.91806 1.00000
  O5 O 0.57602 0.69796 0.05104 1.00000
  O6 O 0.07602 0.30204 0.94896 1.00000
  O7 O 0.41672 0.67504 0.44620 1.00000
  O8 O 0.91672 0.32496 0.55380 1.00000
  O9 O 0.70186 0.30083 0.32082 1.00000
  O10 O 0.20186 0.69917 0.67918 1.00000
  O11 O 0.30650 0.32159 0.16119 1.00000
  O12 O 0.80650 0.67841 0.83881 1.00000
  O13 O 0.50439 0.64134 0.74953 1.00000
  O14 O 0.00439 0.35866 0.25047 1.00000
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