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CsYCl3

Alexandria ALEX

Alex-ID: agm003058366 · Space group: I-4m2 (#119)

Basic Information

Formula
CsYCl3
Alex-ID
agm003058366
Elements
3
Sites
10
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
384.65
ų
Cell a
5.6804
Å
Cell b
5.6804
Å
Cell c
12.5793
Å
α angle
76.95
°
β angle
76.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsYCl3
Cs
2.00 · 20.0%
Y
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.7927
eV/atom
Formation energy
-1.6337
eV/atom
Corrected total energy
-38.4993
eV
Raw total energy
-38.4993
eV

Electronic Structure

Indirect band gap
0.4092
eV
Direct band gap
0.4092
eV
DOS at Fermi level
0.4198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7002_spg119

Decomposition

CsY2Cl7 Cs2YCl5 Y

Computed at

2023-03-24 22:31:05.667422

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: agm003058366).

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 agm003058366
data_agm003058366
_cell_length_a     5.68040
_cell_length_b     5.68040
_cell_length_c     12.57929
_cell_angle_alpha  76.95103
_cell_angle_beta   76.95103
_cell_angle_gamma  90.00000
_cell_volume       384.64741
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Y1 Y 0.66121 0.16121 0.67759 1.00000
  Y2 Y 0.83879 0.33879 0.32241 1.00000
  Cl1 Cl 0.11746 0.87220 0.25561 1.00000
  Cl2 Cl 0.12780 0.88254 0.74439 1.00000
  Cl3 Cl 0.12780 0.37307 0.74439 1.00000
  Cl4 Cl 0.62693 0.87220 0.25561 1.00000
  Cl5 Cl 0.32545 0.32545 0.34909 1.00000
  Cl6 Cl 0.67455 0.67455 0.65091 1.00000
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