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Rb2Ac(SeO3)2

Alexandria ALEX

Alex-ID: agm004570542 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Ac(SeO3)2
Alex-ID
agm004570542
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.89
ų
Cell a
6.4672
Å
Cell b
5.9457
Å
Cell c
7.8171
Å
α angle
110.21
°
β angle
90.00
°
γ angle
122.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ac(SeO3)2
Rb
2.00 · 18.2%
Ac
1.00 · 9.1%
Se
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2281
eV/atom
Formation energy
-1.9459
eV/atom
Corrected total energy
-64.1791
eV
Raw total energy
-59.9653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_422_spg12

Decomposition

Rb2Se5 RbAc(SeO3)2 Ac2SeO5 Rb2SeO3

Computed at

2022-06-24 20:31:43.916892

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: agm004570542).

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 agm004570542
data_agm004570542
_cell_length_a     6.46718
_cell_length_b     5.94571
_cell_length_c     7.81706
_cell_angle_alpha  110.20590
_cell_angle_beta   90.00000
_cell_angle_gamma  122.94628
_cell_volume       229.88632
_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 0.70165 0.40330 0.15200 1.00000
  Rb2 Rb 0.29835 0.59670 0.84800 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.93003 0.86005 0.77166 1.00000
  Se2 Se 0.06997 0.13995 0.22834 1.00000
  O1 O 0.77090 0.54179 0.56517 1.00000
  O2 O 0.21817 0.96063 0.25164 1.00000
  O3 O 0.25754 0.03937 0.74836 1.00000
  O4 O 0.78183 0.03937 0.74836 1.00000
  O5 O 0.74246 0.96063 0.25164 1.00000
  O6 O 0.22910 0.45821 0.43483 1.00000
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