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Rb(MgGa)2

Alexandria ALEX

Alex-ID: agm002931978 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb(MgGa)2
Alex-ID
agm002931978
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
136.21
ų
Cell a
4.9756
Å
Cell b
4.9756
Å
Cell c
6.5305
Å
α angle
67.61
°
β angle
67.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(MgGa)2
Mg
2.00 · 40.0%
Ga
2.00 · 40.0%
Rb
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-0.0233
eV/atom
Corrected total energy
-10.3320
eV
Raw total energy
-10.3320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Mg2Ga Rb2Ga3 Rb

Computed at

2017-04-08 23:04:41

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: agm002931978).

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 agm002931978
data_agm002931978
_cell_length_a     4.97563
_cell_length_b     4.97563
_cell_length_c     6.53050
_cell_angle_alpha  67.60728
_cell_angle_beta   67.60728
_cell_angle_gamma  90.00000
_cell_volume       136.20569
_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
  Mg1 Mg 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.38472 0.38472 0.23056 1.00000
  Ga2 Ga 0.61528 0.61528 0.76944 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
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