Navigation

HEAS Data Platform · Materials Science Database

UZnHgI6

Alexandria ALEX

Alex-ID: agm005099629 · Space group: P312 (#149)

Basic Information

Formula
UZnHgI6
Alex-ID
agm005099629
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
465.82
ų
Cell a
7.4762
Å
Cell b
7.4766
Å
Cell c
9.6233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UZnHgI6
U
1.00 · 11.1%
Zn
1.00 · 11.1%
Hg
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0831
eV/atom
Formation energy
-0.5670
eV/atom
Corrected total energy
-27.3310
eV
Raw total energy
-27.3310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.7329
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

UI4 ZnI2 Hg

Computed at

2022-12-18 23:20:00.093883

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: agm005099629).

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 agm005099629
data_agm005099629
_cell_length_a     7.47619
_cell_length_b     7.47661
_cell_length_c     9.62335
_cell_angle_alpha  90.00427
_cell_angle_beta   89.99921
_cell_angle_gamma  59.99534
_cell_volume       465.82386
_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
  U1 U 0.66663 0.66673 0.49998 1.00000
  Zn1 Zn 0.33329 0.33334 0.50001 1.00000
  Hg1 Hg 0.99995 0.99992 0.99998 1.00000
  I1 I 0.01285 0.34819 0.32227 1.00000
  I2 I 0.34817 0.01288 0.67776 1.00000
  I3 I 0.63891 0.34826 0.67764 1.00000
  I4 I 0.01287 0.63894 0.67767 1.00000
  I5 I 0.34817 0.63894 0.32229 1.00000
  I6 I 0.63893 0.01285 0.32231 1.00000
Get direct link