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Rb2ZnPBr6

Alexandria ALEX

Alex-ID: agm004481981 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Rb2ZnPBr6
Alex-ID
agm004481981
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
314.15
ų
Cell a
7.7042
Å
Cell b
7.7042
Å
Cell c
7.5954
Å
α angle
59.52
°
β angle
59.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ZnPBr6
P
1.00 · 10.0%
Zn
1.00 · 10.0%
Br
6.00 · 60.0%
Rb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2008
eV/atom
Formation energy
-0.8917
eV/atom
Corrected total energy
-27.5775
eV
Raw total energy
-27.5775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Rb2ZnBr4 P PBr3

Computed at

2017-08-19 13:16:09

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: agm004481981).

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 agm004481981
data_agm004481981
_cell_length_a     7.70425
_cell_length_b     7.70425
_cell_length_c     7.59543
_cell_angle_alpha  59.52493
_cell_angle_beta   59.52493
_cell_angle_gamma  90.00000
_cell_volume       314.15150
_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
  P1 P 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.23756 0.23756 0.52487 1.00000
  Br2 Br 0.76244 0.76244 0.47513 1.00000
  Br3 Br 0.26153 0.26153 0.00000 1.00000
  Br4 Br 0.73847 0.73847 0.00000 1.00000
  Br5 Br 0.73847 0.26153 0.00000 1.00000
  Br6 Br 0.26153 0.73847 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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