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Rb2Sr2TaSe6

Alexandria ALEX

Alex-ID: agm004584115 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2Sr2TaSe6
Alex-ID
agm004584115
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.23
ų
Cell a
7.3510
Å
Cell b
7.3510
Å
Cell c
8.4895
Å
α angle
99.14
°
β angle
99.14
°
γ angle
118.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Sr2TaSe6
Rb
2.00 · 18.2%
Sr
2.00 · 18.2%
Ta
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1711
eV/atom
Formation energy
-1.2279
eV/atom
Corrected total energy
-51.6169
eV
Raw total energy
-51.6169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Rb3Ta2Se11 RbSrTaSe4 Rb3TaSe4 SrSe

Computed at

2022-06-24 22:22:29.606839

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: agm004584115).

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 agm004584115
data_agm004584115
_cell_length_a     7.35096
_cell_length_b     7.35096
_cell_length_c     8.48950
_cell_angle_alpha  99.14144
_cell_angle_beta   99.14144
_cell_angle_gamma  118.25372
_cell_volume       384.23358
_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 0.82299 0.17701 0.00000 1.00000
  Rb2 Rb 0.17701 0.82299 0.00000 1.00000
  Sr1 Sr 0.33556 0.66444 0.50000 1.00000
  Sr2 Sr 0.66444 0.33556 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.78676 0.78676 0.69190 1.00000
  Se2 Se 0.06844 0.35478 0.69229 1.00000
  Se3 Se 0.21324 0.21324 0.30810 1.00000
  Se4 Se 0.35478 0.06844 0.69229 1.00000
  Se5 Se 0.93156 0.64522 0.30771 1.00000
  Se6 Se 0.64522 0.93156 0.30771 1.00000
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