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Rb5Zr2S4BrCl8

Alexandria ALEX

Alex-ID: agm010914779 · Space group: Immm (#71)

Basic Information

Formula
Rb5Zr2S4BrCl8
Alex-ID
agm010914779
Elements
5
Sites
20
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
622.99
ų
Cell a
7.2774
Å
Cell b
10.1932
Å
Cell c
10.4748
Å
α angle
119.11
°
β angle
110.31
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Zr2S4BrCl8
Rb
5.00 · 25.0%
Zr
2.00 · 10.0%
S
4.00 · 20.0%
Br
1.00 · 5.0%
Cl
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-2.0385
eV/atom
Corrected total energy
-90.9167
eV
Raw total energy
-88.2629
eV

Electronic Structure

Indirect band gap
1.4527
eV
Direct band gap
1.4571
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D5E8_3_spg71

Decomposition

ZrS3 ZrS11 RbCl RbBr Rb2ZrCl6

Computed at

2024-12-30 03:54:50

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: agm010914779).

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 agm010914779
data_agm010914779
_cell_length_a     7.27737
_cell_length_b     10.19319
_cell_length_c     10.47481
_cell_angle_alpha  119.10640
_cell_angle_beta   110.30634
_cell_angle_gamma  90.01986
_cell_volume       622.98668
_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 0.16445 0.39200 0.32845 1.00000
  Rb2 Rb 0.83555 0.60800 0.67155 1.00000
  Rb3 Rb 0.83563 0.06376 0.67173 1.00000
  Rb4 Rb 0.16437 0.93624 0.32827 1.00000
  Rb5 Rb 0.50000 0.00000 0.00000 1.00000
  Zr1 Zr 0.39603 0.39635 0.79266 1.00000
  Zr2 Zr 0.60397 0.60365 0.20734 1.00000
  S1 S 0.73526 0.39832 0.99970 1.00000
  S2 S 0.73568 0.60110 0.99976 1.00000
  S3 S 0.26432 0.39890 0.00024 1.00000
  S4 S 0.26474 0.60168 0.00030 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.04345 0.29042 0.58046 1.00000
  Cl2 Cl 0.46449 0.71020 0.42020 1.00000
  Cl3 Cl 0.95655 0.70958 0.41954 1.00000
  Cl4 Cl 0.53551 0.28980 0.57980 1.00000
  Cl5 Cl 0.36100 0.61878 0.72178 1.00000
  Cl6 Cl 0.63900 0.38122 0.27822 1.00000
  Cl7 Cl 0.63999 0.89698 0.27834 1.00000
  Cl8 Cl 0.36001 0.10302 0.72166 1.00000
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