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K3AuI2

Alexandria ALEX

Alex-ID: agm005672097 · Space group: I4/mmm (#139)

Basic Information

Formula
K3AuI2
Alex-ID
agm005672097
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
263.68
ų
Cell a
4.9929
Å
Cell b
4.9925
Å
Cell c
11.1520
Å
α angle
102.94
°
β angle
102.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3AuI2
K
3.00 · 50.0%
Au
1.00 · 16.7%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-1.0663
eV/atom
Corrected total energy
-16.0817
eV
Raw total energy
-16.0817
eV

Electronic Structure

Indirect band gap
3.1186
eV
Direct band gap
3.2158
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

KAu KI

Computed at

2023-08-29 15:43:57.996026

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: agm005672097).

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 agm005672097
data_agm005672097
_cell_length_a     4.99288
_cell_length_b     4.99251
_cell_length_c     11.15201
_cell_angle_alpha  102.93996
_cell_angle_beta   102.93781
_cell_angle_gamma  89.99980
_cell_volume       263.68089
_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 0.93385 0.93607 0.87394 1.00000
  K2 K 0.27110 0.27224 0.54736 1.00000
  K3 K 0.59766 0.59874 0.20058 1.00000
  Au1 Au 0.43391 0.43605 0.87393 1.00000
  I1 I 0.10093 0.10201 0.20705 1.00000
  I2 I 0.76791 0.76902 0.54090 1.00000
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