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CsAu(IO3)4

Alexandria ALEX

Alex-ID: agm005242547 · Space group: C2 (#5)

Basic Information

Formula
CsAu(IO3)4
Alex-ID
agm005242547
Elements
4
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
344.26
ų
Cell a
7.7277
Å
Cell b
7.7277
Å
Cell c
8.4625
Å
α angle
73.40
°
β angle
73.40
°
γ angle
45.77
°

Composition

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

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.9060
eV/atom
Corrected total energy
-86.1416
eV
Raw total energy
-77.7141
eV

Electronic Structure

Indirect band gap
2.0520
eV
Direct band gap
2.0930
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D12_103_spg5

Decomposition

CsAu(IO3)4

Computed at

2023-05-07 16:29:25.504926

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: agm005242547).

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 agm005242547
data_agm005242547
_cell_length_a     7.72771
_cell_length_b     7.72771
_cell_length_c     8.46253
_cell_angle_alpha  73.39920
_cell_angle_beta   73.39920
_cell_angle_gamma  45.76911
_cell_volume       344.25674
_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
  Cs1 Cs 0.04089 0.95911 0.00000 1.00000
  Au1 Au 0.24028 0.75972 0.50000 1.00000
  I1 I 0.27920 0.35558 0.83384 1.00000
  I2 I 0.64442 0.72080 0.16616 1.00000
  I3 I 0.67740 0.62291 0.65384 1.00000
  I4 I 0.37709 0.32260 0.34616 1.00000
  O1 O 0.11991 0.68250 0.72876 1.00000
  O2 O 0.31750 0.88009 0.27124 1.00000
  O3 O 0.07137 0.33857 0.79764 1.00000
  O4 O 0.66143 0.92863 0.20236 1.00000
  O5 O 0.14165 0.45699 0.03932 1.00000
  O6 O 0.54301 0.85835 0.96068 1.00000
  O7 O 0.63982 0.42104 0.78972 1.00000
  O8 O 0.57896 0.36018 0.21028 1.00000
  O9 O 0.82507 0.48485 0.46172 1.00000
  O10 O 0.51515 0.17493 0.53828 1.00000
  O11 O 0.34902 0.87838 0.59747 1.00000
  O12 O 0.12162 0.65098 0.40253 1.00000
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