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RbNa2LaBr6

Alexandria ALEX

Alex-ID: agm061244513 · Space group: R-3 (#148)

Basic Information

Formula
RbNa2LaBr6
Alex-ID
agm061244513
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
411.13
ų
Cell a
9.3785
Å
Cell b
9.3785
Å
Cell c
9.3785
Å
α angle
47.56
°
β angle
47.56
°
γ angle
47.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa2LaBr6
Rb
1.00 · 10.0%
Na
2.00 · 20.0%
La
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-1.7840
eV/atom
Corrected total energy
-36.4103
eV
Raw total energy
-36.4103
eV

Electronic Structure

Indirect band gap
3.9856
eV
Direct band gap
3.9882
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_438_spg1

Decomposition

RbLa2Br7 Rb2LaBr5 NaBr

Computed at

2025-01-15 03:05:53

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: agm061244513).

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 agm061244513
data_agm061244513
_cell_length_a     9.37852
_cell_length_b     9.37852
_cell_length_c     9.37852
_cell_angle_alpha  47.55635
_cell_angle_beta   47.55635
_cell_angle_gamma  47.55635
_cell_volume       411.12653
_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 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.17438 0.17438 0.17438 1.00000
  Na2 Na 0.82562 0.82562 0.82562 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.23221 0.88551 0.57850 1.00000
  Br2 Br 0.57850 0.23221 0.88551 1.00000
  Br3 Br 0.88551 0.57850 0.23221 1.00000
  Br4 Br 0.42150 0.76779 0.11449 1.00000
  Br5 Br 0.11449 0.42150 0.76779 1.00000
  Br6 Br 0.76779 0.11449 0.42150 1.00000
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