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Dy(Au3I4)2

Alexandria ALEX

Alex-ID: agm072296558 · Space group: P-1 (#2)

Basic Information

Formula
Dy(Au3I4)2
Alex-ID
agm072296558
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
607.23
ų
Cell a
8.1105
Å
Cell b
9.1480
Å
Cell c
8.8401
Å
α angle
109.39
°
β angle
79.15
°
γ angle
95.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Au3I4)2
Dy
1.00 · 6.7%
Au
6.00 · 40.0%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.3415
eV/atom
Corrected total energy
-41.7915
eV
Raw total energy
-41.7915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_744_spg2

Decomposition

AuI Au DyI3

Computed at

2024-10-06 17:20:16.756970

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: agm072296558).

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 agm072296558
data_agm072296558
_cell_length_a     8.11053
_cell_length_b     9.14800
_cell_length_c     8.84006
_cell_angle_alpha  109.38930
_cell_angle_beta   79.14540
_cell_angle_gamma  95.50131
_cell_volume       607.22728
_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 0.00000 0.00001 1.00000 1.00000
  Au1 Au 0.66391 0.24386 0.44209 1.00000
  Au2 Au 0.38808 0.08650 0.62017 1.00000
  Au3 Au 0.26280 0.90695 0.31447 1.00000
  Au4 Au 0.33609 0.75612 0.55789 1.00000
  Au5 Au 0.61188 0.91351 0.37985 1.00000
  Au6 Au 0.73720 0.09304 0.68552 1.00000
  I1 I 0.83780 0.74470 0.13654 1.00000
  I2 I 0.16222 0.25527 0.86344 1.00000
  I3 I 0.14581 0.16632 0.31444 1.00000
  I4 I 0.68695 0.19916 0.12903 1.00000
  I5 I 0.69579 0.39564 0.74877 1.00000
  I6 I 0.85419 0.83370 0.68556 1.00000
  I7 I 0.31305 0.80084 0.87098 1.00000
  I8 I 0.30422 0.60439 0.25124 1.00000
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