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Cs2YInI6

Alexandria ALEX

Alex-ID: agm004928362 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cs2YInI6
Alex-ID
agm004928362
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,008.85
ų
Cell a
8.6978
Å
Cell b
9.1828
Å
Cell c
12.6313
Å
α angle
90.00
°
β angle
89.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2YInI6
Cs
4.00 · 20.0%
Y
2.00 · 10.0%
In
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.2983
eV/atom
Corrected total energy
-66.4596
eV
Raw total energy
-66.4596
eV

Electronic Structure

Indirect band gap
2.6611
eV
Direct band gap
2.7203
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

Cs3Y2I9 Cs3YI6 InI

Computed at

2022-08-06 01:42:10.930301

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: agm004928362).

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 agm004928362
data_agm004928362
_cell_length_a     8.69779
_cell_length_b     9.18279
_cell_length_c     12.63133
_cell_angle_alpha  90.00000
_cell_angle_beta   89.68785
_cell_angle_gamma  90.00000
_cell_volume       1008.84933
_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 0.02546 0.92610 0.24911 1.00000
  Cs2 Cs 0.52546 0.57390 0.74911 1.00000
  Cs3 Cs 0.97454 0.07390 0.75089 1.00000
  Cs4 Cs 0.47454 0.42610 0.25089 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  I1 I 0.28727 0.68229 0.04129 1.00000
  I2 I 0.78727 0.81771 0.54129 1.00000
  I3 I 0.71273 0.31771 0.95871 1.00000
  I4 I 0.21273 0.18229 0.45871 1.00000
  I5 I 0.32001 0.71937 0.45928 1.00000
  I6 I 0.82001 0.78063 0.95928 1.00000
  I7 I 0.67999 0.28063 0.54072 1.00000
  I8 I 0.17999 0.21937 0.04072 1.00000
  I9 I 0.91645 0.51330 0.23428 1.00000
  I10 I 0.41645 0.98670 0.73428 1.00000
  I11 I 0.08355 0.48670 0.76572 1.00000
  I12 I 0.58355 0.01330 0.26572 1.00000
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