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RbBe2B3O7

Alexandria ALEX

Alex-ID: agm020116233 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
RbBe2B3O7
Alex-ID
agm020116233
Elements
4
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
303.60
ų
Cell a
7.0049
Å
Cell b
7.0049
Å
Cell c
6.9449
Å
α angle
70.87
°
β angle
70.87
°
γ angle
80.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBe2B3O7
Rb
2.00 · 7.7%
Be
4.00 · 15.4%
B
6.00 · 23.1%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-2.8971
eV/atom
Corrected total energy
-201.6446
eV
Raw total energy
-191.8125
eV

Electronic Structure

Indirect band gap
5.4010
eV
Direct band gap
5.5239
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_25_spg15

Decomposition

Rb2B4O7 RbBe4(BO3)3 Rb5B19O31

Computed at

2024-09-13 11:02:58.592189

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: agm020116233).

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 agm020116233
data_agm020116233
_cell_length_a     7.00488
_cell_length_b     7.00488
_cell_length_c     6.94492
_cell_angle_alpha  70.87373
_cell_angle_beta   70.87373
_cell_angle_gamma  80.60787
_cell_volume       303.59596
_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 0.17890 0.82110 0.75000 1.00000
  Rb2 Rb 0.82110 0.17890 0.25000 1.00000
  Be1 Be 0.36428 0.95119 0.15419 1.00000
  Be2 Be 0.04881 0.63572 0.34581 1.00000
  Be3 Be 0.63572 0.04881 0.84581 1.00000
  Be4 Be 0.95119 0.36428 0.65419 1.00000
  B1 B 0.44200 0.55800 0.25000 1.00000
  B2 B 0.55800 0.44200 0.75000 1.00000
  B3 B 0.27351 0.23290 0.81391 1.00000
  B4 B 0.76710 0.72649 0.68609 1.00000
  B5 B 0.72649 0.76710 0.18609 1.00000
  B6 B 0.23290 0.27351 0.31391 1.00000
  O1 O 0.28986 0.71014 0.25000 1.00000
  O2 O 0.71014 0.28986 0.75000 1.00000
  O3 O 0.38475 0.05848 0.89327 1.00000
  O4 O 0.94152 0.61525 0.60673 1.00000
  O5 O 0.61525 0.94152 0.10673 1.00000
  O6 O 0.05848 0.38475 0.39327 1.00000
  O7 O 0.36375 0.41741 0.75511 1.00000
  O8 O 0.58259 0.63625 0.74489 1.00000
  O9 O 0.63625 0.58259 0.24489 1.00000
  O10 O 0.41741 0.36375 0.25511 1.00000
  O11 O 0.08931 0.23067 0.79460 1.00000
  O12 O 0.76933 0.91069 0.70540 1.00000
  O13 O 0.91069 0.76933 0.20540 1.00000
  O14 O 0.23067 0.08931 0.29460 1.00000
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