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Rb5Mg

Alexandria ALEX

Alex-ID: agm005432706 · Space group: Cmmm (#65)

Basic Information

Formula
Rb5Mg
Alex-ID
agm005432706
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
440.33
ų
Cell a
10.4762
Å
Cell b
10.4762
Å
Cell c
6.8896
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Mg
Rb
5.00 · 83.3%
Mg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
0.1204
eV/atom
Corrected total energy
-5.7099
eV
Raw total energy
-5.7099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_152_spg65

Decomposition

Mg Rb

Computed at

2023-03-21 13:07:09.711601

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: agm005432706).

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 agm005432706
data_agm005432706
_cell_length_a     10.47621
_cell_length_b     10.47621
_cell_length_c     6.88955
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.38445
_cell_volume       440.33018
_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 0.01707 0.98293 0.00000 1.00000
  Rb2 Rb 0.70505 0.29495 0.00000 1.00000
  Rb3 Rb 0.36096 0.63904 0.00000 1.00000
  Rb4 Rb 0.50810 0.49190 0.50000 1.00000
  Rb5 Rb 0.21356 0.78644 0.50000 1.00000
  Mg1 Mg 0.86193 0.13807 0.50000 1.00000
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