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KAu(IO3)4

Alexandria ALEX

Alex-ID: agm005240912 · Space group: C2 (#5)

Basic Information

Formula
KAu(IO3)4
Alex-ID
agm005240912
Elements
4
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
316.42
ų
Cell a
7.4714
Å
Cell b
7.4714
Å
Cell c
8.3413
Å
α angle
73.17
°
β angle
73.17
°
γ angle
45.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAu(IO3)4
K
1.00 · 5.6%
Au
1.00 · 5.6%
I
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.9068
eV/atom
Corrected total energy
-86.4001
eV
Raw total energy
-77.9726
eV

Electronic Structure

Indirect band gap
2.1159
eV
Direct band gap
2.1672
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D12_103_spg5

Decomposition

KAu(IO3)4

Computed at

2023-05-07 16:47:26.146434

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: agm005240912).

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 agm005240912
data_agm005240912
_cell_length_a     7.47144
_cell_length_b     7.47144
_cell_length_c     8.34126
_cell_angle_alpha  73.16588
_cell_angle_beta   73.16588
_cell_angle_gamma  45.71050
_cell_volume       316.41951
_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
  K1 K 0.00622 0.99378 0.00000 1.00000
  Au1 Au 0.20516 0.79484 0.50000 1.00000
  I1 I 0.36257 0.34044 0.33860 1.00000
  I2 I 0.65956 0.63743 0.66140 1.00000
  I3 I 0.26682 0.36913 0.83738 1.00000
  I4 I 0.63087 0.73318 0.16262 1.00000
  O1 O 0.49770 0.19563 0.53688 1.00000
  O2 O 0.80437 0.50230 0.46312 1.00000
  O3 O 0.57488 0.37944 0.20436 1.00000
  O4 O 0.62056 0.42512 0.79564 1.00000
  O5 O 0.09210 0.68217 0.39182 1.00000
  O6 O 0.31783 0.90790 0.60818 1.00000
  O7 O 0.05029 0.34318 0.81585 1.00000
  O8 O 0.65682 0.94971 0.18415 1.00000
  O9 O 0.12910 0.47937 0.04515 1.00000
  O10 O 0.52063 0.87090 0.95485 1.00000
  O11 O 0.08092 0.71097 0.73076 1.00000
  O12 O 0.28903 0.91908 0.26924 1.00000
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