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CsRbMg6O7

Alexandria ALEX

Alex-ID: agm005248643 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
CsRbMg6O7
Alex-ID
agm005248643
Elements
4
Sites
15
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
236.45
ų
Cell a
4.4120
Å
Cell b
4.4120
Å
Cell c
12.1469
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbMg6O7
Cs
1.00 · 6.7%
Rb
1.00 · 6.7%
Mg
6.00 · 40.0%
O
7.00 · 46.7%

Energy & Stability

Energy above hull
0.6692
eV/atom
Formation energy
-2.0147
eV/atom
Corrected total energy
-76.3194
eV
Raw total energy
-71.4034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
2.5865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6D7_27_spg99

Decomposition

Rb2MgO2 Cs2O MgO

Computed at

2023-05-06 23:50:52.730469

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: agm005248643).

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 agm005248643
data_agm005248643
_cell_length_a     4.41204
_cell_length_b     4.41204
_cell_length_c     12.14692
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.45268
_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
  Cs1 Cs 0.50000 0.50000 0.91765 1.00000
  Rb1 Rb 0.00000 0.00000 0.05045 1.00000
  Mg1 Mg 0.00000 0.00000 0.53770 1.00000
  Mg2 Mg 0.50000 0.50000 0.52724 1.00000
  Mg3 Mg 0.00000 0.50000 0.35328 1.00000
  Mg4 Mg 0.00000 0.50000 0.71168 1.00000
  Mg5 Mg 0.50000 0.00000 0.35328 1.00000
  Mg6 Mg 0.50000 0.00000 0.71168 1.00000
  O1 O 0.00000 0.00000 0.69908 1.00000
  O2 O 0.50000 0.50000 0.34864 1.00000
  O3 O 0.50000 0.50000 0.69440 1.00000
  O4 O 0.00000 0.50000 0.90162 1.00000
  O5 O 0.00000 0.50000 0.52084 1.00000
  O6 O 0.50000 0.00000 0.90162 1.00000
  O7 O 0.50000 0.00000 0.52084 1.00000
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