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Dy(SeI3)4

Alexandria ALEX

Alex-ID: agm099528656 · Space group: P1 (#1)

Basic Information

Formula
Dy(SeI3)4
Alex-ID
agm099528656
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
945.97
ų
Cell a
6.0964
Å
Cell b
12.8058
Å
Cell c
12.9919
Å
α angle
105.28
°
β angle
89.15
°
γ angle
104.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(SeI3)4
Dy
1.00 · 5.9%
Se
4.00 · 23.5%
I
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.2537
eV/atom
Corrected total energy
-41.4803
eV
Raw total energy
-41.4803
eV

Electronic Structure

Indirect band gap
0.2617
eV
Direct band gap
0.2909
eV
DOS at Fermi level
4.2958
Total magnetisation
0.9657
μB

Additional Information

Prototype ID

AB4C12_2055_spg1

Decomposition

SeI3 Se DyI3

Computed at

2025-04-22 13:55:16

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: agm099528656).

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 agm099528656
data_agm099528656
_cell_length_a     6.09640
_cell_length_b     12.80576
_cell_length_c     12.99195
_cell_angle_alpha  105.27883
_cell_angle_beta   89.15142
_cell_angle_gamma  104.46956
_cell_volume       945.96903
_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
  Dy1 Dy 0.58268 0.80940 0.74718 1.00000
  Se1 Se 0.01732 0.80933 0.16009 1.00000
  Se2 Se 0.73525 0.15421 0.35337 1.00000
  Se3 Se 0.17157 0.34682 0.04154 1.00000
  Se4 Se 0.22714 0.42057 0.60360 1.00000
  I1 I 0.70342 0.05722 0.78508 1.00000
  I2 I 0.33963 0.99622 0.25228 1.00000
  I3 I 0.41126 0.57000 0.78576 1.00000
  I4 I 0.45691 0.51841 0.16109 1.00000
  I5 I 0.57929 0.79265 0.97700 1.00000
  I6 I 0.50449 0.68216 0.51935 1.00000
  I7 I 0.40994 0.21509 0.93946 1.00000
  I8 I 0.52248 0.29763 0.47461 1.00000
  I9 I 0.08256 0.81781 0.74965 1.00000
  I10 I 0.80120 0.75987 0.31858 1.00000
  I11 I 0.01662 0.25958 0.68005 1.00000
  I12 I 0.93822 0.24302 0.20132 1.00000
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