Navigation

HEAS Data Platform · Materials Science Database

Rb2GaSnTe

Alexandria ALEX

Alex-ID: agm001490211 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Rb2GaSnTe
Alex-ID
agm001490211
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
288.42
ų
Cell a
7.1069
Å
Cell b
5.7103
Å
Cell c
7.1069
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2GaSnTe
Ga
1.00 · 20.0%
Te
1.00 · 20.0%
Sn
1.00 · 20.0%
Rb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.8534
eV/atom
Formation energy
0.2487
eV/atom
Corrected total energy
-10.8654
eV
Raw total energy
-10.8654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3815
Total magnetisation
1.2902
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Rb3GaTe3 Rb4Sn23 Rb2Te Ga

Computed at

2016-10-17 09:30:56

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: agm001490211).

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 agm001490211
data_agm001490211
_cell_length_a     7.10690
_cell_length_b     5.71035
_cell_length_c     7.10690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.41837
_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
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.50000 0.00000 0.00000 1.00000
Get direct link