Navigation

HEAS Data Platform · Materials Science Database

RbBO2

Alexandria ALEX

Alex-ID: agm005690681 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
RbBO2
Alex-ID
agm005690681
Elements
3
Sites
16
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
291.12
ų
Cell a
4.7297
Å
Cell b
6.9897
Å
Cell c
9.3578
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBO2
Rb
4.00 · 25.0%
B
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
-2.5637
eV/atom
Corrected total energy
-111.2645
eV
Raw total energy
-105.6462
eV

Electronic Structure

Indirect band gap
3.6600
eV
Direct band gap
3.6600
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9030_spg64

Decomposition

RbBO2

Computed at

2023-07-11 19:46:11.244668

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: agm005690681).

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 agm005690681
data_agm005690681
_cell_length_a     4.72967
_cell_length_b     6.98972
_cell_length_c     9.35785
_cell_angle_alpha  89.99993
_cell_angle_beta   90.00002
_cell_angle_gamma  109.77518
_cell_volume       291.11772
_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 0.14115 0.28230 0.56078 1.00000
  Rb2 Rb 0.85885 0.71770 0.43922 1.00000
  Rb3 Rb 0.35885 0.71770 0.06078 1.00000
  Rb4 Rb 0.64115 0.28230 0.93922 1.00000
  B1 B 0.42490 0.84980 0.70019 1.00000
  B2 B 0.57510 0.15020 0.29981 1.00000
  B3 B 0.07510 0.15020 0.20019 1.00000
  B4 B 0.92490 0.84980 0.79981 1.00000
  O1 O 0.15236 0.30472 0.10992 1.00000
  O2 O 0.84764 0.69528 0.89008 1.00000
  O3 O 0.34764 0.69528 0.60992 1.00000
  O4 O 0.65236 0.30472 0.39008 1.00000
  O5 O 0.22496 0.94992 0.75000 1.00000
  O6 O 0.27504 0.05008 0.25000 1.00000
  O7 O 0.77504 0.05008 0.25000 1.00000
  O8 O 0.72496 0.94992 0.75000 1.00000
Get direct link