Navigation

HEAS Data Platform · Materials Science Database

Rb2Mg(SeO3)2

Alexandria ALEX

Alex-ID: agm078522207 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Mg(SeO3)2
Alex-ID
agm078522207
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
257.56
ų
Cell a
7.5864
Å
Cell b
7.5864
Å
Cell c
6.6387
Å
α angle
86.96
°
β angle
93.04
°
γ angle
137.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mg(SeO3)2
Rb
2.00 · 18.2%
Mg
1.00 · 9.1%
Se
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-1.8915
eV/atom
Corrected total energy
-61.0668
eV
Raw total energy
-56.8531
eV

Electronic Structure

Indirect band gap
3.7058
eV
Direct band gap
3.7178
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_321_spg2

Decomposition

Rb2Mg3(SeO3)4 Rb2SeO3

Computed at

2025-03-12 09:37:08

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: agm078522207).

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 agm078522207
data_agm078522207
_cell_length_a     7.58637
_cell_length_b     7.58637
_cell_length_c     6.63866
_cell_angle_alpha  86.96370
_cell_angle_beta   93.03630
_cell_angle_gamma  137.53102
_cell_volume       257.55643
_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 0.76109 0.23891 0.75873 1.00000
  Rb2 Rb 0.23891 0.76109 0.24127 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.92240 0.07760 0.22556 1.00000
  Se2 Se 0.07760 0.92240 0.77444 1.00000
  O1 O 0.65577 0.84994 0.06357 1.00000
  O2 O 0.34423 0.15006 0.93643 1.00000
  O3 O 0.84994 0.65577 0.93643 1.00000
  O4 O 0.15006 0.34423 0.06357 1.00000
  O5 O 0.82311 0.17689 0.35660 1.00000
  O6 O 0.17689 0.82311 0.64340 1.00000
Get direct link