Au2(ICl)3

Alexandria ALEX

Alex-ID: agm071348552 · Space group: P4_12_12 (#92)

Alexandria Database API

Basic Information

Formula

Au2(ICl)3

Alex-ID

agm071348552

Elements

Sites

Space group

P4_12_12 (#92)

Crystal system

tetragonal

Volume

1,528.03

Å³

Cell a

9.8455

Cell b

9.8441

Cell c

15.7660

α angle

90.00

β angle

90.21

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Au2(ICl)3

8.00 · 25.0%

12.00 · 37.5%

Energy & Stability

Energy above hull

0.0125

eV/atom

Formation energy

-0.3758

eV/atom

Corrected total energy

-71.8923

Raw total energy

-71.8923

Electronic Structure

Indirect band gap

0.5439

Direct band gap

0.5439

DOS at Fermi level

-0.4516

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C3_1854_spg212

Decomposition

AuI3 AuICl2

Computed at

2024-12-25 01:41:13

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: agm071348552).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071348552
data_agm071348552
_cell_length_a     9.84550
_cell_length_b     9.84411
_cell_length_c     15.76601
_cell_angle_alpha  90.00000
_cell_angle_beta   90.21276
_cell_angle_gamma  90.00000
_cell_volume       1528.03385
_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 0.63606 0.62889 0.11808 1.00000
  Au2 Au 0.13627 0.37106 0.38189 1.00000
  Au3 Au 0.36394 0.12889 0.88192 1.00000
  Au4 Au 0.86373 0.87106 0.61811 1.00000
  Au5 Au 0.62908 0.86401 0.86818 1.00000
  Au6 Au 0.12878 0.13616 0.63185 1.00000
  Au7 Au 0.87122 0.63616 0.36815 1.00000
  Au8 Au 0.37092 0.36401 0.13182 1.00000
  I1 I 0.36095 0.86071 0.87500 1.00000
  I2 I 0.86056 0.13928 0.62494 1.00000
  I3 I 0.63905 0.36071 0.12500 1.00000
  I4 I 0.13944 0.63928 0.37506 1.00000
  I5 I 0.40002 0.39708 0.38679 1.00000
  I6 I 0.10018 0.10295 0.88674 1.00000
  I7 I 0.89982 0.60295 0.11326 1.00000
  I8 I 0.59998 0.89708 0.61321 1.00000
  I9 I 0.89702 0.89999 0.36322 1.00000
  I10 I 0.10298 0.39999 0.63678 1.00000
  I11 I 0.60333 0.60024 0.86326 1.00000
  I12 I 0.39667 0.10024 0.13674 1.00000
  Cl1 Cl 0.61314 0.11313 0.87509 1.00000
  Cl2 Cl 0.11292 0.88691 0.62500 1.00000
  Cl3 Cl 0.38686 0.61313 0.12491 1.00000
  Cl4 Cl 0.88708 0.38691 0.37500 1.00000
  Cl5 Cl 0.13434 0.36794 0.13933 1.00000
  Cl6 Cl 0.36543 0.13225 0.63947 1.00000
  Cl7 Cl 0.63457 0.63225 0.36053 1.00000
  Cl8 Cl 0.86566 0.86794 0.86067 1.00000
  Cl9 Cl 0.86745 0.63441 0.61062 1.00000
  Cl10 Cl 0.13255 0.13441 0.38938 1.00000
  Cl11 Cl 0.63224 0.86552 0.11050 1.00000
  Cl12 Cl 0.36776 0.36552 0.88950 1.00000

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