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Rb2BaSe

Alexandria ALEX

Alex-ID: agm002889568 · Space group: I-42d (#122)

Basic Information

Formula
Rb2BaSe
Alex-ID
agm002889568
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
499.85
ų
Cell a
12.5708
Å
Cell b
12.5708
Å
Cell c
9.4349
Å
α angle
48.23
°
β angle
48.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BaSe
Se
2.00 · 25.0%
Ba
2.00 · 25.0%
Rb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3359
eV/atom
Formation energy
-0.6883
eV/atom
Corrected total energy
-20.2037
eV
Raw total energy
-20.2037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0475
eV
DOS at Fermi level
2.6302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Rb BaSe

Computed at

2016-12-21 04:50:40

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: agm002889568).

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 agm002889568
data_agm002889568
_cell_length_a     12.57078
_cell_length_b     12.57078
_cell_length_c     9.43490
_cell_angle_alpha  48.22670
_cell_angle_beta   48.22670
_cell_angle_gamma  90.00000
_cell_volume       499.84522
_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
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Rb1 Rb 0.48809 0.12500 0.25000 1.00000
  Rb2 Rb 0.26191 0.62500 0.25000 1.00000
  Rb3 Rb 0.37500 0.51191 0.75000 1.00000
  Rb4 Rb 0.87500 0.73809 0.75000 1.00000
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