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KBa3Be3B3O9F4

Alexandria ALEX

Alex-ID: agm010280911 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
KBa3Be3B3O9F4
Alex-ID
agm010280911
Elements
6
Sites
23
Space group
R3m (#160)
Crystal system
trigonal
Volume
315.65
ų
Cell a
7.0314
Å
Cell b
7.0314
Å
Cell c
7.0314
Å
α angle
103.04
°
β angle
103.04
°
γ angle
103.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa3Be3B3O9F4
K
1.00 · 4.3%
Ba
3.00 · 13.0%
Be
3.00 · 13.0%
B
3.00 · 13.0%
O
9.00 · 39.1%
F
4.00 · 17.4%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-3.2838
eV/atom
Corrected total energy
-163.9143
eV
Raw total energy
-157.5936
eV

Electronic Structure

Indirect band gap
4.8164
eV
Direct band gap
4.9280
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D3E4F9_0_spg160

Decomposition

BaBe2(BO3)2 KBO2 BeO BaF2

Computed at

2024-04-06 18:15:22

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: agm010280911).

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 agm010280911
data_agm010280911
_cell_length_a     7.03144
_cell_length_b     7.03144
_cell_length_c     7.03144
_cell_angle_alpha  103.03646
_cell_angle_beta   103.03646
_cell_angle_gamma  103.03646
_cell_volume       315.64652
_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 0.26251 0.26251 0.26251 1.00000
  Ba1 Ba 0.49027 0.88775 0.49027 1.00000
  Ba2 Ba 0.49027 0.49027 0.88775 1.00000
  Ba3 Ba 0.88775 0.49027 0.49027 1.00000
  Be1 Be 0.06431 0.78768 0.06431 1.00000
  Be2 Be 0.06431 0.06431 0.78768 1.00000
  Be3 Be 0.78768 0.06431 0.06431 1.00000
  B1 B 0.93921 0.38766 0.93921 1.00000
  B2 B 0.93921 0.93921 0.38766 1.00000
  B3 B 0.38766 0.93921 0.93921 1.00000
  O1 O 0.29789 0.84024 0.06003 1.00000
  O2 O 0.06003 0.29789 0.84024 1.00000
  O3 O 0.84024 0.06003 0.29789 1.00000
  O4 O 0.06003 0.84024 0.29789 1.00000
  O5 O 0.29789 0.06003 0.84024 1.00000
  O6 O 0.84024 0.29789 0.06003 1.00000
  O7 O 0.91595 0.57379 0.91595 1.00000
  O8 O 0.91595 0.91595 0.57379 1.00000
  O9 O 0.57379 0.91595 0.91595 1.00000
  F1 F 0.56088 0.27780 0.56088 1.00000
  F2 F 0.56088 0.56088 0.27780 1.00000
  F3 F 0.27780 0.56088 0.56088 1.00000
  F4 F 0.96457 0.96457 0.96457 1.00000
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