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Rb2ScTlBr6

Alexandria ALEX

Alex-ID: agm004936613 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Rb2ScTlBr6
Alex-ID
agm004936613
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
759.04
ų
Cell a
7.9242
Å
Cell b
8.3717
Å
Cell c
11.4417
Å
α angle
90.00
°
β angle
90.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ScTlBr6
Rb
4.00 · 20.0%
Sc
2.00 · 10.0%
Tl
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.5850
eV/atom
Corrected total energy
-73.0406
eV
Raw total energy
-73.0406
eV

Electronic Structure

Indirect band gap
2.9489
eV
Direct band gap
3.0355
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

Rb3Sc2Br9 Rb3ScBr6 TlBr

Computed at

2022-08-02 09:54:05.692241

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: agm004936613).

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 agm004936613
data_agm004936613
_cell_length_a     7.92425
_cell_length_b     8.37174
_cell_length_c     11.44174
_cell_angle_alpha  90.00000
_cell_angle_beta   90.12915
_cell_angle_gamma  90.00000
_cell_volume       759.03990
_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 0.02542 0.92487 0.24810 1.00000
  Rb2 Rb 0.52542 0.57513 0.74810 1.00000
  Rb3 Rb 0.97458 0.07513 0.75190 1.00000
  Rb4 Rb 0.47458 0.42487 0.25190 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.27625 0.67253 0.04856 1.00000
  Br2 Br 0.77625 0.82747 0.54856 1.00000
  Br3 Br 0.72375 0.32747 0.95144 1.00000
  Br4 Br 0.22375 0.17253 0.45144 1.00000
  Br5 Br 0.33403 0.72922 0.44640 1.00000
  Br6 Br 0.83403 0.77078 0.94640 1.00000
  Br7 Br 0.66597 0.27078 0.55360 1.00000
  Br8 Br 0.16597 0.22922 0.05360 1.00000
  Br9 Br 0.89988 0.52726 0.22217 1.00000
  Br10 Br 0.39988 0.97274 0.72217 1.00000
  Br11 Br 0.10012 0.47274 0.77783 1.00000
  Br12 Br 0.60012 0.02726 0.27783 1.00000
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