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CsY(InI3)2

Alexandria ALEX

Alex-ID: agm058215331 · Space group: P2_1/c (#14)

Basic Information

Formula
CsY(InI3)2
Alex-ID
agm058215331
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
993.20
ų
Cell a
8.1819
Å
Cell b
9.9208
Å
Cell c
14.3811
Å
α angle
90.00
°
β angle
121.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsY(InI3)2
Cs
2.00 · 10.0%
Y
2.00 · 10.0%
In
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.0532
eV/atom
Corrected total energy
-65.3827
eV
Raw total energy
-65.3827
eV

Electronic Structure

Indirect band gap
2.4633
eV
Direct band gap
2.5948
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_3_spg59

Decomposition

Cs3Y2I9 YI3 InI

Computed at

2025-03-13 03:59:08

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: agm058215331).

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 agm058215331
data_agm058215331
_cell_length_a     8.18192
_cell_length_b     9.92077
_cell_length_c     14.38113
_cell_angle_alpha  90.00000
_cell_angle_beta   121.69773
_cell_angle_gamma  90.00000
_cell_volume       993.20218
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  In1 In 0.69447 0.06184 0.70821 1.00000
  In2 In 0.69447 0.43816 0.20821 1.00000
  In3 In 0.30553 0.93816 0.29179 1.00000
  In4 In 0.30553 0.56184 0.79179 1.00000
  I1 I 0.65539 0.34537 0.97200 1.00000
  I2 I 0.65539 0.15463 0.47200 1.00000
  I3 I 0.34461 0.65463 0.02800 1.00000
  I4 I 0.34461 0.84537 0.52800 1.00000
  I5 I 0.26825 0.23760 0.61873 1.00000
  I6 I 0.26825 0.26240 0.11873 1.00000
  I7 I 0.73175 0.76240 0.38127 1.00000
  I8 I 0.73175 0.73760 0.88127 1.00000
  I9 I 0.93131 0.38661 0.78518 1.00000
  I10 I 0.93131 0.11339 0.28518 1.00000
  I11 I 0.06869 0.61339 0.21482 1.00000
  I12 I 0.06869 0.88661 0.71482 1.00000
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