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SrAuI6

Alexandria ALEX

Alex-ID: agm003767445 · Space group: P-1 (#2)

Basic Information

Formula
SrAuI6
Alex-ID
agm003767445
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
338.41
ų
Cell a
8.9435
Å
Cell b
11.0868
Å
Cell c
6.8771
Å
α angle
51.07
°
β angle
46.19
°
γ angle
45.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAuI6
Sr
1.00 · 12.5%
Au
1.00 · 12.5%
I
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-0.5615
eV/atom
Corrected total energy
-18.7598
eV
Raw total energy
-18.7598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_513_spg2

Decomposition

AuI3 I SrI2

Computed at

2022-04-20 07:40:49.918936

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: agm003767445).

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 agm003767445
data_agm003767445
_cell_length_a     8.94351
_cell_length_b     11.08677
_cell_length_c     6.87709
_cell_angle_alpha  51.07136
_cell_angle_beta   46.18778
_cell_angle_gamma  45.78382
_cell_volume       338.41184
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  I1 I 0.00292 0.50529 0.74862 1.00000
  I2 I 0.74246 0.07409 0.83137 1.00000
  I3 I 0.59097 0.21759 0.32154 1.00000
  I4 I 0.25754 0.92591 0.16863 1.00000
  I5 I 0.99708 0.49471 0.25138 1.00000
  I6 I 0.40903 0.78241 0.67846 1.00000
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