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RbLa2Bi

Alexandria ALEX

Alex-ID: agm002879367 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
RbLa2Bi
Alex-ID
agm002879367
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
345.49
ų
Cell a
9.7305
Å
Cell b
9.7305
Å
Cell c
7.7882
Å
α angle
51.34
°
β angle
51.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLa2Bi
Bi
2.00 · 25.0%
Rb
2.00 · 25.0%
La
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6037
eV/atom
Formation energy
0.0423
eV/atom
Corrected total energy
-29.0688
eV
Raw total energy
-29.0688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5221
Total magnetisation
3.4176
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

La2Bi Rb

Computed at

2017-01-06 16:58:52

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: agm002879367).

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 agm002879367
data_agm002879367
_cell_length_a     9.73045
_cell_length_b     9.73045
_cell_length_c     7.78816
_cell_angle_alpha  51.34020
_cell_angle_beta   51.34020
_cell_angle_gamma  90.00000
_cell_volume       345.48640
_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
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  La1 La 0.67349 0.12500 0.25000 1.00000
  La2 La 0.07651 0.62500 0.25000 1.00000
  La3 La 0.37500 0.32651 0.75000 1.00000
  La4 La 0.87500 0.92349 0.75000 1.00000
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