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AsAuI

Alexandria ALEX

Alex-ID: agm005690374 · Space group: P-1 (#2)

Basic Information

Formula
AsAuI
Alex-ID
agm005690374
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
208.86
ų
Cell a
4.9503
Å
Cell b
5.6636
Å
Cell c
10.6665
Å
α angle
103.47
°
β angle
85.11
°
γ angle
133.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsAuI
As
2.00 · 33.3%
Au
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0910
eV/atom
Corrected total energy
-19.5187
eV
Raw total energy
-19.5187
eV

Electronic Structure

Indirect band gap
0.9116
eV
Direct band gap
1.1316
eV
DOS at Fermi level
-0.0154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7231_spg12

Decomposition

AsAuI

Computed at

2023-06-16 22:31:56.542196

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: agm005690374).

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 agm005690374
data_agm005690374
_cell_length_a     4.95026
_cell_length_b     5.66362
_cell_length_c     10.66648
_cell_angle_alpha  103.46746
_cell_angle_beta   85.11440
_cell_angle_gamma  133.74738
_cell_volume       208.86285
_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
  As1 As 0.12643 0.28675 0.54139 1.00000
  As2 As 0.87357 0.71325 0.45861 1.00000
  Au1 Au 0.71103 0.54327 0.67125 1.00000
  Au2 Au 0.28897 0.45673 0.32875 1.00000
  I1 I 0.37816 0.10054 0.82854 1.00000
  I2 I 0.62184 0.89946 0.17146 1.00000
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