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RbLa2Br

Alexandria ALEX

Alex-ID: agm002804512 · Space group: I-42d (#122)

Basic Information

Formula
RbLa2Br
Alex-ID
agm002804512
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
377.66
ų
Cell a
5.7888
Å
Cell b
5.7888
Å
Cell c
11.9904
Å
α angle
76.03
°
β angle
76.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLa2Br
Br
2.00 · 25.0%
Rb
2.00 · 25.0%
La
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8028
eV/atom
Formation energy
-0.0716
eV/atom
Corrected total energy
-25.5635
eV
Raw total energy
-25.5635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0374
eV
DOS at Fermi level
8.9186
Total magnetisation
-0.0129
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

La RbBr

Computed at

2023-03-24 15:26:38.273174

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: agm002804512).

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 agm002804512
data_agm002804512
_cell_length_a     5.78876
_cell_length_b     5.78876
_cell_length_c     11.99038
_cell_angle_alpha  76.03129
_cell_angle_beta   76.03129
_cell_angle_gamma  90.00000
_cell_volume       377.65727
_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
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.25000 0.50000 1.00000
  La1 La 0.43056 0.12500 0.25000 1.00000
  La2 La 0.31944 0.62500 0.25000 1.00000
  La3 La 0.37500 0.56944 0.75000 1.00000
  La4 La 0.87500 0.68056 0.75000 1.00000
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