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Ba(BO2)2

Alexandria ALEX

Alex-ID: agm020271517 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ba(BO2)2
Alex-ID
agm020271517
Elements
3
Sites
21
Space group
R-3 (#148)
Crystal system
trigonal
Volume
313.09
ų
Cell a
7.9596
Å
Cell b
7.9596
Å
Cell c
7.9596
Å
α angle
54.76
°
β angle
54.76
°
γ angle
54.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(BO2)2
Ba
3.00 · 14.3%
B
6.00 · 28.6%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-3.0956
eV/atom
Corrected total energy
-170.3384
eV
Raw total energy
-161.9109
eV

Electronic Structure

Indirect band gap
4.5049
eV
Direct band gap
4.6824
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_257_spg148

Decomposition

Ba(BO2)2

Computed at

2024-11-01 13:18:59.362762

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: agm020271517).

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 agm020271517
data_agm020271517
_cell_length_a     7.95958
_cell_length_b     7.95958
_cell_length_c     7.95958
_cell_angle_alpha  54.76360
_cell_angle_beta   54.76360
_cell_angle_gamma  54.76360
_cell_volume       313.09342
_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
  Ba1 Ba 0.80269 0.80269 0.80269 1.00000
  Ba2 Ba 0.19731 0.19731 0.19731 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  B1 B 0.61088 0.36504 0.75198 1.00000
  B2 B 0.63496 0.24802 0.38912 1.00000
  B3 B 0.38912 0.63496 0.24802 1.00000
  B4 B 0.24802 0.38912 0.63496 1.00000
  B5 B 0.36504 0.75198 0.61088 1.00000
  B6 B 0.75198 0.61088 0.36504 1.00000
  O1 O 0.45561 0.21727 0.59316 1.00000
  O2 O 0.21727 0.59316 0.45561 1.00000
  O3 O 0.59316 0.45561 0.21727 1.00000
  O4 O 0.40684 0.54439 0.78273 1.00000
  O5 O 0.83322 0.08633 0.36464 1.00000
  O6 O 0.78273 0.40684 0.54439 1.00000
  O7 O 0.54439 0.78273 0.40684 1.00000
  O8 O 0.08633 0.36464 0.83322 1.00000
  O9 O 0.36464 0.83322 0.08633 1.00000
  O10 O 0.91367 0.63536 0.16678 1.00000
  O11 O 0.63536 0.16678 0.91367 1.00000
  O12 O 0.16678 0.91367 0.63536 1.00000
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