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Cs2DyInI6

Alexandria ALEX

Alex-ID: agm017377492 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Cs2DyInI6
Alex-ID
agm017377492
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
1,060.29
ų
Cell a
8.7553
Å
Cell b
9.4682
Å
Cell c
12.7904
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2DyInI6
Cs
4.00 · 20.0%
Dy
2.00 · 10.0%
In
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-1.2749
eV/atom
Corrected total energy
-62.2719
eV
Raw total energy
-62.2719
eV

Electronic Structure

Indirect band gap
2.6251
eV
Direct band gap
2.7101
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_297_spg14

Decomposition

Cs3Dy2I9 Cs3DyI6 InI

Computed at

2024-11-15 03:07:07.609035

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: agm017377492).

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 agm017377492
data_agm017377492
_cell_length_a     8.75534
_cell_length_b     9.46820
_cell_length_c     12.79044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1060.29196
_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 0.79786 0.21862 1.00000
  Cs2 Cs 0.00000 0.20214 0.71862 1.00000
  Cs3 Cs 0.50000 0.79786 0.78138 1.00000
  Cs4 Cs 0.00000 0.20214 0.28138 1.00000
  Dy1 Dy 0.50000 0.22037 0.50000 1.00000
  Dy2 Dy 0.00000 0.77963 0.00000 1.00000
  In1 In 0.00000 0.71607 0.50000 1.00000
  In2 In 0.50000 0.28393 0.00000 1.00000
  I1 I 0.50000 0.21782 0.26275 1.00000
  I2 I 0.50000 0.21782 0.73725 1.00000
  I3 I 0.00000 0.78218 0.23725 1.00000
  I4 I 0.00000 0.78218 0.76275 1.00000
  I5 I 0.26041 0.98589 0.50000 1.00000
  I6 I 0.73959 0.98589 0.50000 1.00000
  I7 I 0.24790 0.43752 0.50000 1.00000
  I8 I 0.75210 0.43752 0.50000 1.00000
  I9 I 0.74790 0.56248 0.00000 1.00000
  I10 I 0.25210 0.56248 0.00000 1.00000
  I11 I 0.23959 0.01411 0.00000 1.00000
  I12 I 0.76041 0.01411 0.00000 1.00000
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