Navigation

HEAS Data Platform · Materials Science Database

UHg2Cl5

Alexandria ALEX

Alex-ID: agm003472286 · Space group: I4mm (#107)

Basic Information

Formula
UHg2Cl5
Alex-ID
agm003472286
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
385.17
ų
Cell a
7.8697
Å
Cell b
7.8736
Å
Cell c
8.3487
Å
α angle
118.22
°
β angle
118.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UHg2Cl5
U
1.00 · 12.5%
Hg
2.00 · 25.0%
Cl
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1364
eV/atom
Formation energy
-1.4575
eV/atom
Corrected total energy
-29.9391
eV
Raw total energy
-29.9391
eV

Electronic Structure

Indirect band gap
0.4058
eV
Direct band gap
0.4306
eV
DOS at Fermi level
0.9697
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C5_193_spg107

Decomposition

U(HgCl2)3 UCl4 Hg

Computed at

2022-05-02 18:38:44.773863

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: agm003472286).

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 agm003472286
data_agm003472286
_cell_length_a     7.86968
_cell_length_b     7.87360
_cell_length_c     8.34870
_cell_angle_alpha  118.21544
_cell_angle_beta   118.11689
_cell_angle_gamma  89.99865
_cell_volume       385.17197
_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 0.98433 0.98409 0.96867 1.00000
  Hg1 Hg 0.24047 0.74115 0.48091 1.00000
  Hg2 Hg 0.74053 0.24064 0.48107 1.00000
  Cl1 Cl 0.78457 0.22842 0.01308 1.00000
  Cl2 Cl 0.22850 0.22839 0.01306 1.00000
  Cl3 Cl 0.78404 0.78395 0.01235 1.00000
  Cl4 Cl 0.22832 0.78394 0.01234 1.00000
  Cl5 Cl 0.78626 0.78642 0.57252 1.00000
Get direct link