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Cs2YCCl6

Alexandria ALEX

Alex-ID: agm004472090 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Cs2YCCl6
Alex-ID
agm004472090
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
312.62
ų
Cell a
7.1372
Å
Cell b
7.1372
Å
Cell c
7.9457
Å
α angle
63.31
°
β angle
63.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2YCCl6
Cs
2.00 · 20.0%
Y
1.00 · 10.0%
C
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.5920
eV/atom
Formation energy
-1.5437
eV/atom
Corrected total energy
-40.3596
eV
Raw total energy
-40.3596
eV

Electronic Structure

Indirect band gap
1.6784
eV
Direct band gap
1.7360
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

Cs2YCl5 C CCl4

Computed at

2017-09-10 00:31:33

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: agm004472090).

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 agm004472090
data_agm004472090
_cell_length_a     7.13717
_cell_length_b     7.13717
_cell_length_c     7.94565
_cell_angle_alpha  63.31249
_cell_angle_beta   63.31249
_cell_angle_gamma  90.00000
_cell_volume       312.61826
_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 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.21387 0.21387 0.57227 1.00000
  Cl2 Cl 0.78613 0.78613 0.42773 1.00000
  Cl3 Cl 0.26388 0.26388 0.00000 1.00000
  Cl4 Cl 0.73612 0.73612 0.00000 1.00000
  Cl5 Cl 0.73612 0.26388 0.00000 1.00000
  Cl6 Cl 0.26388 0.73612 0.00000 1.00000
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