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Rb2ZrPBr6

Alexandria ALEX

Alex-ID: agm004481982 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb2ZrPBr6
Alex-ID
agm004481982
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
371.88
ų
Cell a
7.6315
Å
Cell b
7.6315
Å
Cell c
8.3601
Å
α angle
62.84
°
β angle
62.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2ZrPBr6
P
1.00 · 10.0%
Br
6.00 · 60.0%
Rb
2.00 · 20.0%
Zr
1.00 · 10.0%

Energy & Stability

Energy above hull
0.4532
eV/atom
Formation energy
-0.9967
eV/atom
Corrected total energy
-35.8971
eV
Raw total energy
-35.8971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
1.7890
Total magnetisation
0.9999
μB

Additional Information

Prototype ID

ABC2D6_376_spg139

Decomposition

Rb2ZrBr6 P

Computed at

2017-08-19 13:12:49

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: agm004481982).

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 agm004481982
data_agm004481982
_cell_length_a     7.63153
_cell_length_b     7.63153
_cell_length_c     8.36010
_cell_angle_alpha  62.84328
_cell_angle_beta   62.84328
_cell_angle_gamma  90.00000
_cell_volume       371.87737
_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
  Br1 Br 0.21094 0.21094 0.57811 1.00000
  Br2 Br 0.78906 0.78906 0.42189 1.00000
  Br3 Br 0.24767 0.24767 0.00000 1.00000
  Br4 Br 0.75233 0.75233 0.00000 1.00000
  Br5 Br 0.75233 0.24767 0.00000 1.00000
  Br6 Br 0.24767 0.75233 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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