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CsDyZnI6

Alexandria ALEX

Alex-ID: agm005099626 · Space group: P312 (#149)

Basic Information

Formula
CsDyZnI6
Alex-ID
agm005099626
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
449.20
ų
Cell a
7.6793
Å
Cell b
7.6793
Å
Cell c
8.7968
Å
α angle
90.01
°
β angle
89.99
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsDyZnI6
Cs
1.00 · 11.1%
Dy
1.00 · 11.1%
Zn
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-1.1086
eV/atom
Corrected total energy
-26.0165
eV
Raw total energy
-26.0165
eV

Electronic Structure

Indirect band gap
2.2562
eV
Direct band gap
2.2617
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs2ZnI4 DyI3 ZnI2

Computed at

2022-12-18 22:52:23.197826

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: agm005099626).

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 agm005099626
data_agm005099626
_cell_length_a     7.67933
_cell_length_b     7.67930
_cell_length_c     8.79677
_cell_angle_alpha  90.00899
_cell_angle_beta   89.99064
_cell_angle_gamma  59.98568
_cell_volume       449.19629
_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 0.99996 0.99998 0.99999 1.00000
  Dy1 Dy 0.66660 0.66663 0.49999 1.00000
  Zn1 Zn 0.33333 0.33338 0.50000 1.00000
  I1 I 0.01420 0.36247 0.30633 1.00000
  I2 I 0.36244 0.01423 0.69364 1.00000
  I3 I 0.62331 0.36250 0.69359 1.00000
  I4 I 0.01410 0.62338 0.69351 1.00000
  I5 I 0.36247 0.62334 0.30639 1.00000
  I6 I 0.62334 0.01414 0.30647 1.00000
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