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RbMgSn

Alexandria ALEX

Alex-ID: agm002098653 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
RbMgSn
Alex-ID
agm002098653
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
513.84
ų
Cell a
12.3073
Å
Cell b
4.4834
Å
Cell c
9.4792
Å
α angle
90.00
°
β angle
100.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbMgSn
Mg
4.00 · 33.3%
Sn
4.00 · 33.3%
Rb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.1843
eV/atom
Corrected total energy
-28.4720
eV
Raw total energy
-28.4720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0875
eV
DOS at Fermi level
2.6878
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC_3402_spg12

Decomposition

Rb2Mg5Sn3 Rb RbSn

Computed at

2021-11-14 03:02:47

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: agm002098653).

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 agm002098653
data_agm002098653
_cell_length_a     12.30727
_cell_length_b     4.48336
_cell_length_c     9.47917
_cell_angle_alpha  90.00000
_cell_angle_beta   100.76230
_cell_angle_gamma  90.00000
_cell_volume       513.84073
_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 0.94956 0.00000 0.63276 1.00000
  Mg2 Mg 0.05044 0.00000 0.36724 1.00000
  Mg3 Mg 0.94956 0.50000 0.13276 1.00000
  Mg4 Mg 0.05044 0.50000 0.86724 1.00000
  Sn1 Sn 0.11799 0.00000 0.08500 1.00000
  Sn2 Sn 0.88201 0.00000 0.91500 1.00000
  Sn3 Sn 0.11799 0.50000 0.58500 1.00000
  Sn4 Sn 0.88201 0.50000 0.41500 1.00000
  Rb1 Rb 0.68520 0.00000 0.18354 1.00000
  Rb2 Rb 0.31480 0.00000 0.81646 1.00000
  Rb3 Rb 0.68520 0.50000 0.68354 1.00000
  Rb4 Rb 0.31480 0.50000 0.31646 1.00000
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