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Rb4Mg(Se2O7)2

Alexandria ALEX

Alex-ID: agm005236980 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Rb4Mg(Se2O7)2
Alex-ID
agm005236980
Elements
4
Sites
23
Space group
C2 (#5)
Crystal system
monoclinic
Volume
480.29
ų
Cell a
8.3115
Å
Cell b
8.3115
Å
Cell c
8.3902
Å
α angle
81.09
°
β angle
81.09
°
γ angle
57.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4Mg(Se2O7)2
Rb
4.00 · 17.4%
Mg
1.00 · 4.3%
Se
4.00 · 17.4%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.1526
eV/atom
Formation energy
-1.6005
eV/atom
Corrected total energy
-125.6547
eV
Raw total energy
-115.8227
eV

Electronic Structure

Indirect band gap
0.3292
eV
Direct band gap
0.3873
eV
DOS at Fermi level
2.7174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D14_3_spg5

Decomposition

Rb2Se2O7 Rb2Mg(SeO4)2 Rb2SeO4 MgSe2O5

Computed at

2023-05-09 11:47:44.785521

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: agm005236980).

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 agm005236980
data_agm005236980
_cell_length_a     8.31149
_cell_length_b     8.31149
_cell_length_c     8.39024
_cell_angle_alpha  81.09174
_cell_angle_beta   81.09174
_cell_angle_gamma  57.33836
_cell_volume       480.29342
_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 0.46285 0.82798 0.58642 1.00000
  Rb2 Rb 0.17202 0.53715 0.41358 1.00000
  Rb3 Rb 0.48073 0.20734 0.78767 1.00000
  Rb4 Rb 0.79266 0.51927 0.21233 1.00000
  Mg1 Mg 0.88264 0.11736 0.00000 1.00000
  Se1 Se 0.92123 0.27645 0.64025 1.00000
  Se2 Se 0.72355 0.07877 0.35975 1.00000
  Se3 Se 0.09596 0.70077 0.90263 1.00000
  Se4 Se 0.29923 0.90404 0.09737 1.00000
  O1 O 0.77204 0.31208 0.82147 1.00000
  O2 O 0.68792 0.22796 0.17853 1.00000
  O3 O 0.23378 0.64198 0.73214 1.00000
  O4 O 0.35802 0.76622 0.26786 1.00000
  O5 O 0.85084 0.50098 0.55290 1.00000
  O6 O 0.49902 0.14916 0.44710 1.00000
  O7 O 0.13524 0.51586 0.03100 1.00000
  O8 O 0.48414 0.86476 0.96900 1.00000
  O9 O 0.14238 0.17906 0.70635 1.00000
  O10 O 0.82094 0.85762 0.29365 1.00000
  O11 O 0.87132 0.88168 0.88813 1.00000
  O12 O 0.11832 0.12868 0.11187 1.00000
  O13 O 0.85005 0.14995 0.50000 1.00000
  O14 O 0.14510 0.85490 0.00000 1.00000
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