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Rb2SrInSb2

Alexandria ALEX

Alex-ID: agm004739677 · Space group: Ibam (#72)

Basic Information

Formula
Rb2SrInSb2
Alex-ID
agm004739677
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
504.52
ų
Cell a
7.4987
Å
Cell b
7.7423
Å
Cell c
10.2254
Å
α angle
112.25
°
β angle
111.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SrInSb2
Rb
4.00 · 33.3%
Sr
2.00 · 16.7%
In
2.00 · 16.7%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.5171
eV/atom
Corrected total energy
-35.4834
eV
Raw total energy
-35.4834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
4.9632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_333_spg72

Decomposition

RbSrSb Rb3InSb2 RbIn4 Sr11InSb9

Computed at

2022-07-12 02:22:22.914350

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: agm004739677).

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 agm004739677
data_agm004739677
_cell_length_a     7.49871
_cell_length_b     7.74234
_cell_length_c     10.22538
_cell_angle_alpha  112.24601
_cell_angle_beta   111.51047
_cell_angle_gamma  90.00000
_cell_volume       504.51574
_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 0.45115 0.17937 0.35874 1.00000
  Rb2 Rb 0.54885 0.82063 0.64126 1.00000
  Rb3 Rb 0.09241 0.32063 0.64126 1.00000
  Rb4 Rb 0.90759 0.67937 0.35874 1.00000
  Sr1 Sr 0.00000 0.75000 0.00000 1.00000
  Sr2 Sr 0.00000 0.25000 0.00000 1.00000
  In1 In 0.50000 0.75000 0.00000 1.00000
  In2 In 0.50000 0.25000 0.00000 1.00000
  Sb1 Sb 0.83649 0.10258 0.20517 1.00000
  Sb2 Sb 0.36867 0.60258 0.20517 1.00000
  Sb3 Sb 0.63133 0.39742 0.79483 1.00000
  Sb4 Sb 0.16351 0.89742 0.79483 1.00000
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