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Rb2PrTlBr6

Alexandria ALEX

Alex-ID: agm078019017 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Rb2PrTlBr6
Alex-ID
agm078019017
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
467.06
ų
Cell a
9.3044
Å
Cell b
9.3044
Å
Cell c
9.3044
Å
α angle
52.34
°
β angle
52.34
°
γ angle
52.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PrTlBr6
Rb
2.00 · 20.0%
Pr
1.00 · 10.0%
Tl
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-1.6475
eV/atom
Corrected total energy
-35.5977
eV
Raw total energy
-35.5977
eV

Electronic Structure

Indirect band gap
4.0452
eV
Direct band gap
4.0954
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_235_spg1

Decomposition

Rb2PrBr5 TlBr

Computed at

2025-01-09 00:36:50

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: agm078019017).

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 agm078019017
data_agm078019017
_cell_length_a     9.30444
_cell_length_b     9.30444
_cell_length_c     9.30444
_cell_angle_alpha  52.33679
_cell_angle_beta   52.33679
_cell_angle_gamma  52.33679
_cell_volume       467.06324
_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 0.45317 0.45317 0.45317 1.00000
  Rb2 Rb 0.65037 0.65037 0.65037 1.00000
  Pr1 Pr 0.15315 0.15315 0.15315 1.00000
  Tl1 Tl 0.84235 0.84235 0.84235 1.00000
  Br1 Br 0.01541 0.82792 0.40681 1.00000
  Br2 Br 0.82792 0.40681 0.01541 1.00000
  Br3 Br 0.40681 0.01541 0.82792 1.00000
  Br4 Br 0.89972 0.27365 0.48755 1.00000
  Br5 Br 0.27365 0.48755 0.89972 1.00000
  Br6 Br 0.48755 0.89972 0.27365 1.00000
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