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Cs(YI3)2

Alexandria ALEX

Alex-ID: agm097076005 · Space group: C2/m (#12)

Basic Information

Formula
Cs(YI3)2
Alex-ID
agm097076005
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
524.65
ų
Cell a
6.7127
Å
Cell b
6.7262
Å
Cell c
12.9588
Å
α angle
108.60
°
β angle
71.53
°
γ angle
92.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(YI3)2
Cs
1.00 · 11.1%
Y
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1598
eV/atom
Formation energy
-1.2494
eV/atom
Corrected total energy
-34.3277
eV
Raw total energy
-34.3277
eV

Electronic Structure

Indirect band gap
0.7363
eV
Direct band gap
0.8485
eV
DOS at Fermi level
-0.1939
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C6_1930_spg2

Decomposition

Cs3Y2I9 YI2 YI3

Computed at

2025-04-07 08:39:56

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: agm097076005).

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 agm097076005
data_agm097076005
_cell_length_a     6.71268
_cell_length_b     6.72625
_cell_length_c     12.95880
_cell_angle_alpha  108.60382
_cell_angle_beta   71.52653
_cell_angle_gamma  92.16563
_cell_volume       524.65092
_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 0.72066 0.72021 0.24994 1.00000
  Y1 Y 0.63353 0.81187 0.90576 1.00000
  Y2 Y 0.81123 0.63366 0.59430 1.00000
  I1 I 0.33960 0.60364 0.04882 1.00000
  I2 I 0.60333 0.33932 0.45063 1.00000
  I3 I 0.10475 0.84114 0.45062 1.00000
  I4 I 0.96897 0.47644 0.74692 1.00000
  I5 I 0.84196 0.10445 0.04989 1.00000
  I6 I 0.47596 0.96928 0.75312 1.00000
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