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Rb3Mg

Alexandria ALEX

Alex-ID: agm005496102 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb3Mg
Alex-ID
agm005496102
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
519.26
ų
Cell a
13.1799
Å
Cell b
13.1799
Å
Cell c
13.1799
Å
α angle
151.53
°
β angle
151.53
°
γ angle
40.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Mg
Rb
6.00 · 75.0%
Mg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1723
eV/atom
Formation energy
0.1723
eV/atom
Corrected total energy
-7.6163
eV
Raw total energy
-7.6163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
5.1034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Mg Rb

Computed at

2023-03-19 02:13:22.147396

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: agm005496102).

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 agm005496102
data_agm005496102
_cell_length_a     13.17990
_cell_length_b     13.17990
_cell_length_c     13.17990
_cell_angle_alpha  151.52763
_cell_angle_beta   151.52763
_cell_angle_gamma  40.70352
_cell_volume       519.26434
_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 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.12573 0.12573 0.00000 1.00000
  Rb3 Rb 0.87427 0.87427 0.00000 1.00000
  Rb4 Rb 0.75000 0.25000 0.50000 1.00000
  Rb5 Rb 0.25000 0.75000 0.50000 1.00000
  Rb6 Rb 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.37016 0.37016 0.00000 1.00000
  Mg2 Mg 0.62984 0.62984 0.00000 1.00000
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