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RbMg2

Alexandria ALEX

Alex-ID: agm005432767 · Space group: Immm (#71)

Basic Information

Formula
RbMg2
Alex-ID
agm005432767
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
222.93
ų
Cell a
9.6722
Å
Cell b
9.6722
Å
Cell c
9.6722
Å
α angle
159.49
°
β angle
135.16
°
γ angle
49.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMg2
Rb
2.00 · 33.3%
Mg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1854
eV/atom
Formation energy
0.1854
eV/atom
Corrected total energy
-7.2014
eV
Raw total energy
-7.2014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1779
eV
DOS at Fermi level
3.0918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3100_spg71

Decomposition

Mg Rb

Computed at

2023-03-21 11:11:56.901649

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: agm005432767).

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 agm005432767
data_agm005432767
_cell_length_a     9.67218
_cell_length_b     9.67218
_cell_length_c     9.67218
_cell_angle_alpha  159.49015
_cell_angle_beta   135.15782
_cell_angle_gamma  49.78454
_cell_volume       222.93061
_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 0.81536 0.31536 0.50000 1.00000
  Rb2 Rb 0.18464 0.68464 0.50000 1.00000
  Mg1 Mg 0.59516 0.59516 0.00000 1.00000
  Mg2 Mg 0.21466 0.00000 0.21466 1.00000
  Mg3 Mg 0.78534 0.00000 0.78534 1.00000
  Mg4 Mg 0.40484 0.40484 0.00000 1.00000
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