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RbCa2(BO2)6

Alexandria ALEX

Alex-ID: agm011047992 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
RbCa2(BO2)6
Alex-ID
agm011047992
Elements
4
Sites
21
Space group
R3 (#146)
Crystal system
trigonal
Volume
264.28
ų
Cell a
7.2205
Å
Cell b
7.2205
Å
Cell c
7.2205
Å
α angle
59.68
°
β angle
59.68
°
γ angle
59.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCa2(BO2)6
Rb
1.00 · 4.8%
Ca
2.00 · 9.5%
B
6.00 · 28.6%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
-2.8595
eV/atom
Corrected total energy
-164.5843
eV
Raw total energy
-156.1568
eV

Electronic Structure

Indirect band gap
0.0636
eV
Direct band gap
0.0636
eV
DOS at Fermi level
5.8787
Total magnetisation
1.0608
μB

Additional Information

Prototype ID

AB2C6D12_58_spg146

Decomposition

Rb5B19O31 Ca(BO2)2 RbO4 Ca2B2O5

Computed at

2024-07-20 09:16:58.727794

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: agm011047992).

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 agm011047992
data_agm011047992
_cell_length_a     7.22049
_cell_length_b     7.22049
_cell_length_c     7.22049
_cell_angle_alpha  59.68454
_cell_angle_beta   59.68454
_cell_angle_gamma  59.68454
_cell_volume       264.27800
_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 0.78618 0.78618 0.78618 1.00000
  Ca1 Ca 0.19096 0.19096 0.19096 1.00000
  Ca2 Ca 0.98813 0.98813 0.98813 1.00000
  B1 B 0.38345 0.59653 0.78046 1.00000
  B2 B 0.78046 0.38345 0.59653 1.00000
  B3 B 0.59653 0.78046 0.38345 1.00000
  B4 B 0.63727 0.35152 0.26069 1.00000
  B5 B 0.26069 0.63727 0.35152 1.00000
  B6 B 0.35152 0.26069 0.63727 1.00000
  O1 O 0.95893 0.19004 0.60147 1.00000
  O2 O 0.60147 0.95893 0.19004 1.00000
  O3 O 0.19004 0.60147 0.95893 1.00000
  O4 O 0.11793 0.84989 0.29620 1.00000
  O5 O 0.29620 0.11793 0.84989 1.00000
  O6 O 0.84989 0.29620 0.11793 1.00000
  O7 O 0.39974 0.78646 0.57872 1.00000
  O8 O 0.57872 0.39974 0.78646 1.00000
  O9 O 0.78646 0.57872 0.39974 1.00000
  O10 O 0.56850 0.19778 0.47913 1.00000
  O11 O 0.47913 0.56850 0.19778 1.00000
  O12 O 0.19778 0.47913 0.56850 1.00000
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