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Rb2Mg3

Alexandria ALEX

Alex-ID: agm005506332 · Space group: Fdd2 (#43)

Basic Information

Formula
Rb2Mg3
Alex-ID
agm005506332
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
442.76
ų
Cell a
11.6541
Å
Cell b
10.7254
Å
Cell c
6.9784
Å
α angle
79.25
°
β angle
64.71
°
γ angle
36.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Mg3
Rb
4.00 · 40.0%
Mg
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2151
eV/atom
Formation energy
0.2151
eV/atom
Corrected total energy
-11.2871
eV
Raw total energy
-11.2871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
5.0434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_134_spg43

Decomposition

Mg Rb

Computed at

2023-03-20 07:32:03.066457

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: agm005506332).

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 agm005506332
data_agm005506332
_cell_length_a     11.65409
_cell_length_b     10.72535
_cell_length_c     6.97841
_cell_angle_alpha  79.25290
_cell_angle_beta   64.71121
_cell_angle_gamma  36.03589
_cell_volume       442.76336
_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 0.39059 0.51433 0.28479 1.00000
  Rb2 Rb 0.81030 0.28479 0.51433 1.00000
  Rb3 Rb 0.73567 0.85941 0.43970 1.00000
  Rb4 Rb 0.96521 0.43970 0.85941 1.00000
  Mg1 Mg 0.30024 0.44605 0.87519 1.00000
  Mg2 Mg 0.37852 0.87519 0.44605 1.00000
  Mg3 Mg 0.80395 0.94976 0.87148 1.00000
  Mg4 Mg 0.37481 0.87148 0.94976 1.00000
  Mg5 Mg 0.12036 0.87964 0.87964 1.00000
  Mg6 Mg 0.37036 0.12964 0.12964 1.00000
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