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RbBaNd(BO2)6

Alexandria ALEX

Alex-ID: agm011047862 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
RbBaNd(BO2)6
Alex-ID
agm011047862
Elements
5
Sites
21
Space group
R3 (#146)
Crystal system
trigonal
Volume
291.87
ų
Cell a
7.5127
Å
Cell b
7.5127
Å
Cell c
7.5127
Å
α angle
58.84
°
β angle
58.84
°
γ angle
58.84
°

Composition

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

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-3.0552
eV/atom
Corrected total energy
-171.3851
eV
Raw total energy
-162.9576
eV

Electronic Structure

Indirect band gap
4.9183
eV
Direct band gap
4.9522
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6E12_0_spg146

Decomposition

NdBO3 RbBaB5O9

Computed at

2024-09-25 15:37:19.298068

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: agm011047862).

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 agm011047862
data_agm011047862
_cell_length_a     7.51267
_cell_length_b     7.51267
_cell_length_c     7.51267
_cell_angle_alpha  58.83824
_cell_angle_beta   58.83824
_cell_angle_gamma  58.83824
_cell_volume       291.87219
_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 0.78365 0.78365 0.78365 1.00000
  Ba1 Ba 0.20305 0.20305 0.20305 1.00000
  Nd1 Nd 0.99559 0.99559 0.99559 1.00000
  B1 B 0.75756 0.37483 0.62153 1.00000
  B2 B 0.62153 0.75756 0.37483 1.00000
  B3 B 0.37483 0.62153 0.75756 1.00000
  B4 B 0.26037 0.63270 0.35752 1.00000
  B5 B 0.35752 0.26037 0.63270 1.00000
  B6 B 0.63270 0.35752 0.26037 1.00000
  O1 O 0.65381 0.92433 0.18344 1.00000
  O2 O 0.18344 0.65381 0.92433 1.00000
  O3 O 0.92433 0.18344 0.65381 1.00000
  O4 O 0.30298 0.11252 0.83467 1.00000
  O5 O 0.83467 0.30298 0.11252 1.00000
  O6 O 0.11252 0.83467 0.30298 1.00000
  O7 O 0.54802 0.41548 0.78756 1.00000
  O8 O 0.78756 0.54802 0.41548 1.00000
  O9 O 0.41548 0.78756 0.54802 1.00000
  O10 O 0.47463 0.56916 0.20660 1.00000
  O11 O 0.20660 0.47463 0.56916 1.00000
  O12 O 0.56916 0.20660 0.47463 1.00000
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