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RbYCl4

Alexandria ALEX

Alex-ID: agm005729902 · Space group: C2/m (#12)

Basic Information

Formula
RbYCl4
Alex-ID
agm005729902
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.55
ų
Cell a
7.3476
Å
Cell b
7.1640
Å
Cell c
8.4192
Å
α angle
91.66
°
β angle
64.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbYCl4
Rb
2.00 · 16.7%
Y
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-2.5233
eV/atom
Corrected total energy
-55.1716
eV
Raw total energy
-55.1716
eV

Electronic Structure

Indirect band gap
3.2216
eV
Direct band gap
3.2642
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1330_spg12

Decomposition

RbY2Cl7 Rb3YCl6

Computed at

2023-07-28 00:08:58.960728

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: agm005729902).

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 agm005729902
data_agm005729902
_cell_length_a     7.34757
_cell_length_b     7.16400
_cell_length_c     8.41924
_cell_angle_alpha  91.65663
_cell_angle_beta   64.12843
_cell_angle_gamma  90.00000
_cell_volume       398.54914
_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 0.78486 0.26604 0.43028 1.00000
  Rb2 Rb 0.21514 0.73396 0.56972 1.00000
  Y1 Y 0.53474 0.72555 0.93052 1.00000
  Y2 Y 0.46526 0.27445 0.06948 1.00000
  Cl1 Cl 0.69585 0.83820 0.60830 1.00000
  Cl2 Cl 0.61662 0.56150 0.20148 1.00000
  Cl3 Cl 0.74186 1.00000 0.00000 1.00000
  Cl4 Cl 0.81811 0.43850 0.79852 1.00000
  Cl5 Cl 0.30415 0.16180 0.39170 1.00000
  Cl6 Cl 0.38338 0.43850 0.79852 1.00000
  Cl7 Cl 0.25814 0.00000 1.00000 1.00000
  Cl8 Cl 0.18189 0.56150 0.20148 1.00000
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