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AuI

Alexandria ALEX

Alex-ID: agm076201655 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
AuI
Alex-ID
agm076201655
Elements
2
Sites
24
Space group
C2 (#5)
Crystal system
monoclinic
Volume
1,165.99
ų
Cell a
11.6653
Å
Cell b
11.3719
Å
Cell c
11.3722
Å
α angle
114.62
°
β angle
106.62
°
γ angle
106.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuI
Au
12.00 · 50.0%
I
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.0538
eV/atom
Corrected total energy
-59.2208
eV
Raw total energy
-59.2208
eV

Electronic Structure

Indirect band gap
1.7407
eV
Direct band gap
1.8172
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_11380_spg214

Decomposition

AuI

Computed at

2025-02-06 17:57:38

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: agm076201655).

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 agm076201655
data_agm076201655
_cell_length_a     11.66533
_cell_length_b     11.37193
_cell_length_c     11.37216
_cell_angle_alpha  114.62467
_cell_angle_beta   106.61629
_cell_angle_gamma  106.41820
_cell_volume       1165.98955
_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 0.55456 0.81257 0.70925 1.00000
  Au2 Au 0.94560 0.15478 0.75824 1.00000
  Au3 Au 0.37586 0.60068 0.75649 1.00000
  Au4 Au 0.12397 0.38096 0.72504 1.00000
  Au5 Au 0.94655 0.78786 0.67832 1.00000
  Au6 Au 0.12606 0.74915 0.89960 1.00000
  Au7 Au 0.55352 0.73183 0.34133 1.00000
  Au8 Au 0.37381 0.77369 0.12336 1.00000
  Au9 Au 0.75021 0.60893 0.89404 1.00000
  Au10 Au 0.73039 0.86774 0.11629 1.00000
  Au11 Au 0.76991 0.38599 0.63740 1.00000
  Au12 Au 0.74958 0.14386 0.35870 1.00000
  I1 I 0.74626 0.52592 0.50493 1.00000
  I2 I 0.75384 0.75868 0.27966 1.00000
  I3 I 0.48919 0.05744 0.25791 1.00000
  I4 I 0.01064 0.76856 0.06796 1.00000
  I5 I 0.49024 0.43157 0.74230 1.00000
  I6 I 0.75118 0.22510 0.74935 1.00000
  I7 I 0.00955 0.25221 0.44149 1.00000
  I8 I 0.74897 0.99823 0.97394 1.00000
  I9 I 0.37919 0.67585 0.43617 1.00000
  I10 I 0.25318 0.75929 0.74524 1.00000
  I11 I 0.24680 0.49214 0.00626 1.00000
  I12 I 0.12093 0.05698 0.79674 1.00000
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