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AuSe2I

Alexandria ALEX

Alex-ID: agm005595620 · Space group: C222_1 (#20)

Basic Information

Formula
AuSe2I
Alex-ID
agm005595620
Elements
3
Sites
8
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
304.92
ų
Cell a
4.8602
Å
Cell b
8.2503
Å
Cell c
8.2503
Å
α angle
112.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuSe2I
Au
2.00 · 25.0%
Se
4.00 · 50.0%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.0152
eV/atom
Corrected total energy
-23.7392
eV
Raw total energy
-23.7392
eV

Electronic Structure

Indirect band gap
0.5955
eV
Direct band gap
0.6531
eV
DOS at Fermi level
-0.2294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_826_spg20

Decomposition

SeI3 AuSe Se

Computed at

2023-07-13 11:38:07.519058

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: agm005595620).

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 agm005595620
data_agm005595620
_cell_length_a     4.86020
_cell_length_b     8.25029
_cell_length_c     8.25030
_cell_angle_alpha  112.82123
_cell_angle_beta   90.00002
_cell_angle_gamma  89.99999
_cell_volume       304.92415
_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 1.00000 0.29034 0.29034 1.00000
  Au2 Au 0.50000 0.70966 0.70966 1.00000
  Se1 Se 0.30291 0.21907 0.02118 1.00000
  Se2 Se 0.19709 0.97882 0.78093 1.00000
  Se3 Se 0.80291 0.78093 0.97882 1.00000
  Se4 Se 0.69709 0.02118 0.21907 1.00000
  I1 I 0.75000 0.38017 0.61983 1.00000
  I2 I 0.25000 0.61983 0.38017 1.00000
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