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Rb2ScPBr6

Alexandria ALEX

Alex-ID: agm004481963 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2ScPBr6
Alex-ID
agm004481963
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
355.57
ų
Cell a
7.4427
Å
Cell b
7.4427
Å
Cell c
8.3005
Å
α angle
63.36
°
β angle
63.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ScPBr6
Sc
1.00 · 10.0%
P
1.00 · 10.0%
Br
6.00 · 60.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3013
eV/atom
Formation energy
-1.1609
eV/atom
Corrected total energy
-35.3229
eV
Raw total energy
-35.3229
eV

Electronic Structure

Indirect band gap
0.4184
eV
Direct band gap
0.5353
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_379_spg139

Decomposition

Rb3Sc2Br9 Rb3ScBr6 P PBr3

Computed at

2017-08-19 12:52:21

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: agm004481963).

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 agm004481963
data_agm004481963
_cell_length_a     7.44275
_cell_length_b     7.44275
_cell_length_c     8.30052
_cell_angle_alpha  63.36340
_cell_angle_beta   63.36340
_cell_angle_gamma  90.00000
_cell_volume       355.56757
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.20702 0.20702 0.58596 1.00000
  Br2 Br 0.79298 0.79298 0.41404 1.00000
  Br3 Br 0.25373 0.25373 0.00000 1.00000
  Br4 Br 0.74627 0.74627 0.00000 1.00000
  Br5 Br 0.74627 0.25373 0.00000 1.00000
  Br6 Br 0.25373 0.74627 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
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