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Rb3ZrCl8

Alexandria ALEX

Alex-ID: agm005977333 · Space group: I-42m (#121)

Basic Information

Formula
Rb3ZrCl8
Alex-ID
agm005977333
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
397.63
ų
Cell a
8.1604
Å
Cell b
8.3036
Å
Cell c
8.1604
Å
α angle
60.57
°
β angle
90.00
°
γ angle
119.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3ZrCl8
Rb
3.00 · 25.0%
Zr
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1595
eV/atom
Formation energy
-2.0318
eV/atom
Corrected total energy
-45.8636
eV
Raw total energy
-45.8636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0389
Total magnetisation
1.1055
μB

Additional Information

Prototype ID

AB3C8_184_spg121

Decomposition

RbCl3 Rb2ZrCl6 RbCl

Computed at

2023-09-07 23:01:32.853431

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: agm005977333).

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 agm005977333
data_agm005977333
_cell_length_a     8.16038
_cell_length_b     8.30362
_cell_length_c     8.16038
_cell_angle_alpha  60.56899
_cell_angle_beta   90.00000
_cell_angle_gamma  119.43101
_cell_volume       397.62713
_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 0.75000 0.50000 0.75000 1.00000
  Rb2 Rb 0.25000 0.50000 0.25000 1.00000
  Rb3 Rb 0.50000 0.00000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.31629 0.37582 0.94047 1.00000
  Cl2 Cl 0.05953 0.37582 0.68371 1.00000
  Cl3 Cl 0.68371 0.62418 0.31629 1.00000
  Cl4 Cl 0.94047 0.62418 0.05953 1.00000
  Cl5 Cl 0.72855 0.89021 0.83835 1.00000
  Cl6 Cl 0.16165 0.89021 0.27145 1.00000
  Cl7 Cl 0.27145 0.10979 0.72855 1.00000
  Cl8 Cl 0.83835 0.10979 0.16165 1.00000
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