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Rb2SrSb

Alexandria ALEX

Alex-ID: agm002879014 · Space group: I-42d (#122)

Basic Information

Formula
Rb2SrSb
Alex-ID
agm002879014
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
372.50
ų
Cell a
5.1650
Å
Cell b
5.1650
Å
Cell c
14.4331
Å
α angle
79.69
°
β angle
79.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SrSb
Sb
2.00 · 25.0%
Rb
4.00 · 50.0%
Sr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4374
eV/atom
Formation energy
-0.1441
eV/atom
Corrected total energy
-16.6469
eV
Raw total energy
-16.6469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7571
Total magnetisation
1.2043
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

RbSrSb Rb

Computed at

2016-12-20 22:00:33

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: agm002879014).

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 agm002879014
data_agm002879014
_cell_length_a     5.16500
_cell_length_b     5.16500
_cell_length_c     14.43309
_cell_angle_alpha  79.69261
_cell_angle_beta   79.69261
_cell_angle_gamma  90.00000
_cell_volume       372.50364
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Rb1 Rb 0.65158 0.12500 0.25000 1.00000
  Rb2 Rb 0.09842 0.62500 0.25000 1.00000
  Rb3 Rb 0.37500 0.34842 0.75000 1.00000
  Rb4 Rb 0.87500 0.90158 0.75000 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
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