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CsRbZnCl4

Alexandria ALEX

Alex-ID: agm061935752 · Space group: P2_1/m (#11)

Basic Information

Formula
CsRbZnCl4
Alex-ID
agm061935752
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
511.03
ų
Cell a
7.2418
Å
Cell b
7.4045
Å
Cell c
9.8783
Å
α angle
74.75
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbZnCl4
Cs
2.00 · 14.3%
Rb
2.00 · 14.3%
Zn
2.00 · 14.3%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-2.0159
eV/atom
Corrected total energy
-44.4581
eV
Raw total energy
-44.4581
eV

Electronic Structure

Indirect band gap
4.4399
eV
Direct band gap
4.4399
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

CsRbZnCl4

Computed at

2024-10-16 04:59:28.770707

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: agm061935752).

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 agm061935752
data_agm061935752
_cell_length_a     7.24180
_cell_length_b     7.40449
_cell_length_c     9.87826
_cell_angle_alpha  74.74776
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       511.03355
_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
  Cs1 Cs 0.75000 0.28863 0.53802 1.00000
  Cs2 Cs 0.25000 0.71137 0.46198 1.00000
  Rb1 Rb 0.75000 0.23217 0.05020 1.00000
  Rb2 Rb 0.25000 0.76783 0.94980 1.00000
  Zn1 Zn 0.75000 0.70805 0.72341 1.00000
  Zn2 Zn 0.25000 0.29195 0.27659 1.00000
  Cl1 Cl 0.49928 0.48907 0.21900 1.00000
  Cl2 Cl 0.99928 0.51093 0.78100 1.00000
  Cl3 Cl 0.50072 0.51093 0.78100 1.00000
  Cl4 Cl 0.00072 0.48907 0.21900 1.00000
  Cl5 Cl 0.75000 0.92428 0.85167 1.00000
  Cl6 Cl 0.25000 0.07572 0.14833 1.00000
  Cl7 Cl 0.75000 0.83345 0.48537 1.00000
  Cl8 Cl 0.25000 0.16655 0.51463 1.00000
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