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K(AuI2)4

Alexandria ALEX

Alex-ID: agm097364553 · Space group: P1 (#1)

Basic Information

Formula
K(AuI2)4
Alex-ID
agm097364553
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
634.79
ų
Cell a
4.7558
Å
Cell b
11.2757
Å
Cell c
12.5840
Å
α angle
105.79
°
β angle
98.19
°
γ angle
79.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(AuI2)4
K
1.00 · 7.7%
Au
4.00 · 30.8%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.1940
eV/atom
Corrected total energy
-29.1352
eV
Raw total energy
-29.1352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1157_spg8

Decomposition

AuI3 KAuI3 AuI

Computed at

2025-06-16 09:03:06

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: agm097364553).

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 agm097364553
data_agm097364553
_cell_length_a     4.75582
_cell_length_b     11.27569
_cell_length_c     12.58401
_cell_angle_alpha  105.79123
_cell_angle_beta   98.18912
_cell_angle_gamma  79.16482
_cell_volume       634.79341
_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 0.22306 0.04039 0.01717 1.00000
  Au1 Au 0.92085 0.76360 0.98885 1.00000
  Au2 Au 0.93221 0.85821 0.45597 1.00000
  Au3 Au 0.94085 0.49628 0.01800 1.00000
  Au4 Au 0.01280 0.48642 0.46281 1.00000
  I1 I 0.77168 0.28913 0.42016 1.00000
  I2 I 0.73026 0.30220 0.89781 1.00000
  I3 I 0.40973 0.97474 0.42967 1.00000
  I4 I 0.71847 0.86853 0.82973 1.00000
  I5 I 0.67233 0.26067 0.15234 1.00000
  I6 I 0.70878 0.31210 0.65836 1.00000
  I7 I 0.15478 0.67953 0.15991 1.00000
  I8 I 0.30421 0.66819 0.50923 1.00000
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