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RbBaCe(BO2)6

Alexandria ALEX

Alex-ID: agm011047641 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
RbBaCe(BO2)6
Alex-ID
agm011047641
Elements
5
Sites
21
Space group
R3 (#146)
Crystal system
trigonal
Volume
293.47
ų
Cell a
7.5361
Å
Cell b
7.5361
Å
Cell c
7.5361
Å
α angle
58.67
°
β angle
58.67
°
γ angle
58.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBaCe(BO2)6
Rb
1.00 · 4.8%
Ba
1.00 · 4.8%
Ce
1.00 · 4.8%
B
6.00 · 28.6%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-3.0425
eV/atom
Corrected total energy
-172.2807
eV
Raw total energy
-163.8532
eV

Electronic Structure

Indirect band gap
0.3366
eV
Direct band gap
0.3398
eV
DOS at Fermi level
1.9307
Total magnetisation
1.0003
μB

Additional Information

Prototype ID

ABCD6E12_0_spg146

Decomposition

RbBaB5O9 CeBO3

Computed at

2024-07-20 09:55:04.139384

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: agm011047641).

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 agm011047641
data_agm011047641
_cell_length_a     7.53613
_cell_length_b     7.53613
_cell_length_c     7.53613
_cell_angle_alpha  58.67384
_cell_angle_beta   58.67384
_cell_angle_gamma  58.67384
_cell_volume       293.47022
_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
  Rb1 Rb 0.21563 0.21563 0.21563 1.00000
  Ba1 Ba 0.79708 0.79708 0.79708 1.00000
  Ce1 Ce 0.00398 0.00398 0.00398 1.00000
  B1 B 0.37923 0.62531 0.24290 1.00000
  B2 B 0.62531 0.24290 0.37923 1.00000
  B3 B 0.24290 0.37923 0.62531 1.00000
  B4 B 0.64157 0.36726 0.73959 1.00000
  B5 B 0.36726 0.73959 0.64157 1.00000
  B6 B 0.73959 0.64157 0.36726 1.00000
  O1 O 0.81680 0.07620 0.34763 1.00000
  O2 O 0.07620 0.34763 0.81680 1.00000
  O3 O 0.34763 0.81680 0.07620 1.00000
  O4 O 0.16502 0.88759 0.69514 1.00000
  O5 O 0.88759 0.69514 0.16502 1.00000
  O6 O 0.69514 0.16502 0.88759 1.00000
  O7 O 0.21295 0.58498 0.45198 1.00000
  O8 O 0.58498 0.45198 0.21295 1.00000
  O9 O 0.45198 0.21295 0.58498 1.00000
  O10 O 0.79301 0.43037 0.52579 1.00000
  O11 O 0.43037 0.52579 0.79301 1.00000
  O12 O 0.52579 0.79301 0.43037 1.00000
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