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RbMg6BO7

Alexandria ALEX

Alex-ID: agm005282116 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
RbMg6BO7
Alex-ID
agm005282116
Elements
4
Sites
15
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
194.16
ų
Cell a
4.9815
Å
Cell b
4.9815
Å
Cell c
7.8241
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMg6BO7
Rb
1.00 · 6.7%
Mg
6.00 · 40.0%
B
1.00 · 6.7%
O
7.00 · 46.7%

Energy & Stability

Energy above hull
0.6538
eV/atom
Formation energy
-2.1457
eV/atom
Corrected total energy
-84.1060
eV
Raw total energy
-79.1900
eV

Electronic Structure

Indirect band gap
1.5441
eV
Direct band gap
2.2801
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6D7_17_spg99

Decomposition

RbMgBO3 B6O MgO Rb

Computed at

2023-05-06 21:21:17.626818

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: agm005282116).

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 agm005282116
data_agm005282116
_cell_length_a     4.98151
_cell_length_b     4.98151
_cell_length_c     7.82411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.15899
_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 0.00000 0.00000 0.00064 1.00000
  Mg1 Mg 0.50000 0.50000 0.00447 1.00000
  Mg2 Mg 0.50000 0.50000 0.49659 1.00000
  Mg3 Mg 0.00000 0.50000 0.25598 1.00000
  Mg4 Mg 0.00000 0.50000 0.74310 1.00000
  Mg5 Mg 0.50000 0.00000 0.25598 1.00000
  Mg6 Mg 0.50000 0.00000 0.74310 1.00000
  B1 B 0.00000 0.00000 0.50035 1.00000
  O1 O 0.00000 0.00000 0.33275 1.00000
  O2 O 0.00000 0.00000 0.66851 1.00000
  O3 O 0.50000 0.50000 0.75089 1.00000
  O4 O 0.00000 0.50000 0.99941 1.00000
  O5 O 0.00000 0.50000 0.49941 1.00000
  O6 O 0.50000 0.00000 0.99941 1.00000
  O7 O 0.50000 0.00000 0.49941 1.00000
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