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AuI

Alexandria ALEX

Alex-ID: agm071290544 · Space group: P2_1 (#4)

Basic Information

Formula
AuI
Alex-ID
agm071290544
Elements
2
Sites
16
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
628.97
ų
Cell a
5.3673
Å
Cell b
10.3142
Å
Cell c
16.4615
Å
α angle
130.16
°
β angle
68.75
°
γ angle
93.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuI
Au
8.00 · 50.0%
I
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.0443
eV/atom
Corrected total energy
-39.3285
eV
Raw total energy
-39.3285
eV

Electronic Structure

Indirect band gap
1.8045
eV
Direct band gap
1.8856
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2617_spg19

Decomposition

AuI

Computed at

2025-01-29 22:45:43

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: agm071290544).

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 agm071290544
data_agm071290544
_cell_length_a     5.36734
_cell_length_b     10.31417
_cell_length_c     16.46148
_cell_angle_alpha  130.16473
_cell_angle_beta   68.74587
_cell_angle_gamma  93.32752
_cell_volume       628.96622
_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 0.67601 0.79023 0.87965 1.00000
  Au2 Au 0.56535 0.96881 0.37943 1.00000
  Au3 Au 0.89342 0.75670 0.59873 1.00000
  Au4 Au 0.90914 0.44065 0.09841 1.00000
  Au5 Au 0.05014 0.03780 0.89837 1.00000
  Au6 Au 0.15338 0.75899 0.39833 1.00000
  Au7 Au 0.86621 0.74303 0.11502 1.00000
  Au8 Au 0.90313 0.48755 0.61555 1.00000
  I1 I 0.73093 0.02409 0.52791 1.00000
  I2 I 0.21326 0.03156 0.02793 1.00000
  I3 I 0.30191 0.47893 0.96764 1.00000
  I4 I 0.76208 0.45706 0.46820 1.00000
  I5 I 0.42805 0.00163 0.25400 1.00000
  I6 I 0.06339 0.50652 0.75445 1.00000
  I7 I 0.97087 0.05689 0.75820 1.00000
  I8 I 0.51273 0.45957 0.25816 1.00000
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