Navigation

HEAS Data Platform · Materials Science Database

Rb2YMg2

Alexandria ALEX

Alex-ID: agm002932014 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2YMg2
Alex-ID
agm002932014
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
231.32
ų
Cell a
4.0844
Å
Cell b
4.0844
Å
Cell c
14.1636
Å
α angle
81.71
°
β angle
81.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2YMg2
Y
1.00 · 20.0%
Mg
2.00 · 40.0%
Rb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5757
eV/atom
Formation energy
0.5160
eV/atom
Corrected total energy
-9.0076
eV
Raw total energy
-9.0076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.8213
Total magnetisation
1.3994
μB

Additional Information

Prototype ID

AB2C2_168_spg139

Decomposition

YMg3 Rb YMg

Computed at

2016-12-11 10:09:21

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: agm002932014).

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 agm002932014
data_agm002932014
_cell_length_a     4.08445
_cell_length_b     4.08445
_cell_length_c     14.16360
_cell_angle_alpha  81.70972
_cell_angle_beta   81.70972
_cell_angle_gamma  90.00000
_cell_volume       231.32270
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.75000 0.25000 0.50000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.37873 0.37873 0.24253 1.00000
  Rb2 Rb 0.62127 0.62127 0.75747 1.00000
Get direct link