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Rb2Mg3

Alexandria ALEX

Alex-ID: agm005411073 · Space group: R-3m (#166)

Basic Information

Formula
Rb2Mg3
Alex-ID
agm005411073
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
211.31
ų
Cell a
15.3769
Å
Cell b
15.3769
Å
Cell c
15.3769
Å
α angle
14.97
°
β angle
14.97
°
γ angle
14.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mg3
Rb
2.00 · 40.0%
Mg
3.00 · 60.0%

Energy & Stability

Energy above hull
0.3557
eV/atom
Formation energy
0.3557
eV/atom
Corrected total energy
-4.9403
eV
Raw total energy
-4.9403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0838
eV
DOS at Fermi level
3.7517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

Mg Rb

Computed at

2023-03-19 11:28:30.467468

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: agm005411073).

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 agm005411073
data_agm005411073
_cell_length_a     15.37689
_cell_length_b     15.37689
_cell_length_c     15.37689
_cell_angle_alpha  14.97064
_cell_angle_beta   14.97064
_cell_angle_gamma  14.97064
_cell_volume       211.31485
_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 0.59253 0.59253 0.59253 1.00000
  Rb2 Rb 0.40747 0.40747 0.40747 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.81086 0.81086 0.81086 1.00000
  Mg3 Mg 0.18914 0.18914 0.18914 1.00000
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