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KBaAlSi2O7

Alexandria ALEX

Alex-ID: agm010897136 · Space group: Cmm2 (#35)

Alexandria Database API

Basic Information

Formula
KBaAlSi2O7
Alex-ID
agm010897136
Elements
5
Sites
24
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
357.09
ų
Cell a
7.8914
Å
Cell b
7.8914
Å
Cell c
5.7348
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaAlSi2O7
K
2.00 · 8.3%
Ba
2.00 · 8.3%
Al
2.00 · 8.3%
Si
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-3.2472
eV/atom
Corrected total energy
-182.5816
eV
Raw total energy
-172.7496
eV

Electronic Structure

Indirect band gap
4.5605
eV
Direct band gap
4.6627
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2115
μB

Additional Information

Prototype ID

ABCD2E7_106_spg35

Decomposition

KAlSiO4 BaSiO3

Computed at

2025-01-15 20:39:43

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: agm010897136).

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 agm010897136
data_agm010897136
_cell_length_a     7.89143
_cell_length_b     7.89143
_cell_length_c     5.73480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.93302
_cell_volume       357.08544
_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 0.84261 0.84261 0.51271 1.00000
  K2 K 0.15739 0.15739 0.51271 1.00000
  Ba1 Ba 0.66520 0.33480 0.48799 1.00000
  Ba2 Ba 0.33480 0.66520 0.48799 1.00000
  Al1 Al 0.50000 0.00000 0.99886 1.00000
  Al2 Al 0.00000 0.50000 0.99886 1.00000
  Si1 Si 0.64203 0.64203 0.96709 1.00000
  Si2 Si 0.86078 0.13922 0.03256 1.00000
  Si3 Si 0.35797 0.35797 0.96709 1.00000
  Si4 Si 0.13922 0.86078 0.03256 1.00000
  O1 O 0.64156 0.64156 0.24693 1.00000
  O2 O 0.85052 0.14948 0.75448 1.00000
  O3 O 0.35844 0.35844 0.24693 1.00000
  O4 O 0.14948 0.85052 0.75448 1.00000
  O5 O 0.00000 0.00000 0.13079 1.00000
  O6 O 0.50000 0.50000 0.85718 1.00000
  O7 O 0.32229 0.91742 0.16022 1.00000
  O8 O 0.17864 0.41970 0.84236 1.00000
  O9 O 0.67771 0.08258 0.16022 1.00000
  O10 O 0.82136 0.58030 0.84236 1.00000
  O11 O 0.58030 0.82136 0.84236 1.00000
  O12 O 0.91742 0.32229 0.16022 1.00000
  O13 O 0.41970 0.17864 0.84236 1.00000
  O14 O 0.08258 0.67771 0.16022 1.00000
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