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Rb8Mg

Alexandria ALEX

Alex-ID: agm005503174 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb8Mg
Alex-ID
agm005503174
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
715.40
ų
Cell a
11.3608
Å
Cell b
11.3608
Å
Cell c
11.3608
Å
α angle
93.93
°
β angle
93.93
°
γ angle
149.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8Mg
Rb
8.00 · 88.9%
Mg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
0.0844
eV/atom
Corrected total energy
-8.5755
eV
Raw total energy
-8.5755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0608
eV
DOS at Fermi level
6.4392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Mg Rb

Computed at

2023-03-19 14:17:24.975604

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: agm005503174).

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 agm005503174
data_agm005503174
_cell_length_a     11.36076
_cell_length_b     11.36076
_cell_length_c     11.36076
_cell_angle_alpha  93.93358
_cell_angle_beta   93.93358
_cell_angle_gamma  149.63245
_cell_volume       715.40298
_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 0.32726 0.00000 0.32726 1.00000
  Rb2 Rb 0.67274 0.00000 0.67274 1.00000
  Rb3 Rb 0.00000 0.67274 0.67274 1.00000
  Rb4 Rb 0.35202 0.64798 0.00000 1.00000
  Rb5 Rb 0.64798 0.64798 0.29595 1.00000
  Rb6 Rb 0.00000 0.32726 0.32726 1.00000
  Rb7 Rb 0.35202 0.35202 0.70405 1.00000
  Rb8 Rb 0.64798 0.35202 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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