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K2UHgI6

Alexandria ALEX

Alex-ID: agm004963545 · Space group: R3 (#146)

Basic Information

Formula
K2UHgI6
Alex-ID
agm004963545
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
533.39
ų
Cell a
8.7257
Å
Cell b
8.7289
Å
Cell c
9.5279
Å
α angle
62.74
°
β angle
62.76
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2UHgI6
K
2.00 · 20.0%
U
1.00 · 10.0%
Hg
1.00 · 10.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.9897
eV/atom
Corrected total energy
-33.0508
eV
Raw total energy
-33.0508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.4376
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

K2UI6 Hg

Computed at

2022-07-23 21:40:30.169327

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: agm004963545).

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 agm004963545
data_agm004963545
_cell_length_a     8.72567
_cell_length_b     8.72889
_cell_length_c     9.52788
_cell_angle_alpha  62.74209
_cell_angle_beta   62.75810
_cell_angle_gamma  59.98710
_cell_volume       533.39285
_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 0.51685 0.51673 0.44953 1.00000
  K2 K 0.99314 0.99318 0.02054 1.00000
  U1 U 0.33137 0.33138 0.00598 1.00000
  Hg1 Hg 0.82710 0.82718 0.51867 1.00000
  I1 I 0.53722 0.27147 0.22170 1.00000
  I2 I 0.27146 0.96985 0.22156 1.00000
  I3 I 0.96973 0.53724 0.22150 1.00000
  I4 I 0.38477 0.69421 0.78520 1.00000
  I5 I 0.69427 0.13558 0.78530 1.00000
  I6 I 0.13568 0.38478 0.78522 1.00000
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