RbB(Se2O7)2

Alexandria ALEX

Alex-ID: agm021932001 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

RbB(Se2O7)2

Alex-ID

agm021932001

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

1,623.38

Å³

Cell a

10.5503

Cell b

10.5500

Cell c

14.6098

α angle

89.78

β angle

89.94

γ angle

86.66

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbB(Se2O7)2

4.00 · 5.0%

16.00 · 20.0%

56.00 · 70.0%

Energy & Stability

Energy above hull

0.0329

eV/atom

Formation energy

-1.3405

eV/atom

Corrected total energy

-471.3267

Raw total energy

-431.9985

Electronic Structure

Indirect band gap

2.9963

Direct band gap

2.9963

DOS at Fermi level

0.0000

Total magnetisation

0.0283

μB

Additional Information

Prototype ID

ABC4D14_19_spg9

Decomposition

RbB3SeO7 Rb3B(SeO4)3 RbO12 SeO2

Computed at

2024-12-28 08:13:45.193511

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: agm021932001).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021932001
data_agm021932001
_cell_length_a     10.55030
_cell_length_b     10.55001
_cell_length_c     14.60976
_cell_angle_alpha  89.78060
_cell_angle_beta   89.94343
_cell_angle_gamma  86.66382
_cell_volume       1623.38267
_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 0.16160 0.83901 0.68253 1.00000
  Rb2 Rb 0.16062 0.84028 0.18253 1.00000
  Rb3 Rb 0.66134 0.33985 0.74427 1.00000
  Rb4 Rb 0.66210 0.33703 0.24439 1.00000
  B1 B 0.16054 0.34048 0.46023 1.00000
  B2 B 0.66010 0.83877 0.96026 1.00000
  B3 B 0.66236 0.83777 0.45751 1.00000
  B4 B 0.16150 0.33837 0.95763 1.00000
  Se1 Se 0.76990 0.73253 0.80037 1.00000
  Se2 Se 0.26860 0.23130 0.30057 1.00000
  Se3 Se 0.55071 0.94774 0.80087 1.00000
  Se4 Se 0.05354 0.45062 0.30055 1.00000
  Se5 Se 0.26645 0.43885 0.61994 1.00000
  Se6 Se 0.56016 0.73224 0.11987 1.00000
  Se7 Se 0.05572 0.23924 0.62007 1.00000
  Se8 Se 0.75979 0.94293 0.12025 1.00000
  Se9 Se 0.91437 0.90880 0.43146 1.00000
  Se10 Se 0.09201 0.08626 0.93085 1.00000
  Se11 Se 0.68620 0.09606 0.49079 1.00000
  Se12 Se 0.90266 0.31328 0.98872 1.00000
  Se13 Se 0.23098 0.59106 0.93175 1.00000
  Se14 Se 0.40955 0.76981 0.43100 1.00000
  Se15 Se 0.42013 0.36313 0.98943 1.00000
  Se16 Se 0.63643 0.57872 0.48713 1.00000
  O1 O 0.90654 0.73928 0.75108 1.00000
  O2 O 0.26119 0.09523 0.25102 1.00000
  O3 O 0.70082 0.59994 0.81045 1.00000
  O4 O 0.40183 0.29880 0.31140 1.00000
  O5 O 0.62080 0.07954 0.81139 1.00000
  O6 O 0.92229 0.37914 0.31019 1.00000
  O7 O 0.41393 0.94270 0.75173 1.00000
  O8 O 0.05813 0.58800 0.25177 1.00000
  O9 O 0.19398 0.57791 0.60910 1.00000
  O10 O 0.42133 0.80501 0.10869 1.00000
  O11 O 0.40207 0.41984 0.67074 1.00000
  O12 O 0.57853 0.59636 0.17079 1.00000
  O13 O 0.12791 0.10028 0.60847 1.00000
  O14 O 0.89900 0.87105 0.10904 1.00000
  O15 O 0.92044 0.25762 0.67152 1.00000
  O16 O 0.74072 0.07795 0.17157 1.00000
  O17 O 0.99625 0.93712 0.34089 1.00000
  O18 O 0.06570 0.00485 0.84007 1.00000
  O19 O 0.97497 0.82789 0.51690 1.00000
  O20 O 0.17174 0.02539 0.01667 1.00000
  O21 O 0.62973 0.14187 0.39207 1.00000
  O22 O 0.85904 0.37001 0.88957 1.00000
  O23 O 0.66815 0.18421 0.58026 1.00000
  O24 O 0.81199 0.33030 0.07721 1.00000
  O25 O 0.25825 0.67351 0.84114 1.00000
  O26 O 0.32752 0.74452 0.34021 1.00000
  O27 O 0.34947 0.84916 0.51698 1.00000
  O28 O 0.15049 0.65092 0.01734 1.00000
  O29 O 0.51010 0.34400 0.07810 1.00000
  O30 O 0.65464 0.48621 0.57477 1.00000
  O31 O 0.46448 0.30875 0.89002 1.00000
  O32 O 0.69099 0.53664 0.38726 1.00000
  O33 O 0.77644 0.81540 0.90376 1.00000
  O34 O 0.18407 0.22462 0.40355 1.00000
  O35 O 0.54377 0.86318 0.90399 1.00000
  O36 O 0.13637 0.45729 0.40410 1.00000
  O37 O 0.27620 0.35611 0.51628 1.00000
  O38 O 0.64390 0.72287 0.01636 1.00000
  O39 O 0.04529 0.32372 0.51672 1.00000
  O40 O 0.67636 0.95376 0.01672 1.00000
  O41 O 0.77031 0.85324 0.39347 1.00000
  O42 O 0.14748 0.23092 0.89332 1.00000
  O43 O 0.64255 0.94516 0.52238 1.00000
  O44 O 0.05253 0.35766 0.02160 1.00000
  O45 O 0.55425 0.82493 0.39341 1.00000
  O46 O 0.17575 0.44693 0.89376 1.00000
  O47 O 0.27012 0.31784 0.02165 1.00000
  O48 O 0.68241 0.72766 0.52066 1.00000
  O49 O 0.65980 0.84020 0.73545 1.00000
  O50 O 0.16318 0.34337 0.23541 1.00000
  O51 O 0.16140 0.33837 0.68435 1.00000
  O52 O 0.66015 0.83682 0.18440 1.00000
  O53 O 0.85847 0.06470 0.47792 1.00000
  O54 O 0.93517 0.14115 0.97648 1.00000
  O55 O 0.38735 0.53546 0.97804 1.00000
  O56 O 0.46421 0.61256 0.47647 1.00000

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