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Au(SeI3)2

Alexandria ALEX

Alex-ID: agm005652352 · Space group: C2/c (#15)

Basic Information

Formula
Au(SeI3)2
Alex-ID
agm005652352
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
846.33
ų
Cell a
9.8973
Å
Cell b
9.4409
Å
Cell c
9.4409
Å
α angle
86.10
°
β angle
101.57
°
γ angle
101.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au(SeI3)2
Au
2.00 · 11.1%
Se
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
0.0475
eV/atom
Corrected total energy
-38.2642
eV
Raw total energy
-38.2642
eV

Electronic Structure

Indirect band gap
0.1492
eV
Direct band gap
0.2026
eV
DOS at Fermi level
2.4281
Total magnetisation
2.0251
μB

Additional Information

Prototype ID

AB2C6_3369_spg15

Decomposition

SeI3 AuI3 AuSe

Computed at

2023-07-09 14:48:49.320299

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: agm005652352).

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 agm005652352
data_agm005652352
_cell_length_a     9.89732
_cell_length_b     9.44092
_cell_length_c     9.44092
_cell_angle_alpha  86.10495
_cell_angle_beta   101.56873
_cell_angle_gamma  101.56873
_cell_volume       846.32588
_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
  Au1 Au 0.25000 0.07652 0.92348 1.00000
  Au2 Au 0.75000 0.92348 0.07652 1.00000
  Se1 Se 0.32234 0.58347 0.58213 1.00000
  Se2 Se 0.17766 0.41787 0.41653 1.00000
  Se3 Se 0.67766 0.41653 0.41787 1.00000
  Se4 Se 0.82234 0.58213 0.58347 1.00000
  I1 I 0.36415 0.82267 0.42576 1.00000
  I2 I 0.13585 0.57424 0.17733 1.00000
  I3 I 0.63585 0.17733 0.57424 1.00000
  I4 I 0.86415 0.42576 0.82267 1.00000
  I5 I 0.87873 0.90606 0.35376 1.00000
  I6 I 0.62127 0.64624 0.09394 1.00000
  I7 I 0.12127 0.09394 0.64624 1.00000
  I8 I 0.37873 0.35376 0.90606 1.00000
  I9 I 0.10999 0.79932 0.91202 1.00000
  I10 I 0.39001 0.08798 0.20068 1.00000
  I11 I 0.89001 0.20068 0.08798 1.00000
  I12 I 0.60999 0.91202 0.79932 1.00000
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