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U2HgO6

Alexandria ALEX

Alex-ID: agm097612936 · Space group: Cm (#8)

Basic Information

Formula
U2HgO6
Alex-ID
agm097612936
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
181.77
ų
Cell a
3.4074
Å
Cell b
4.1676
Å
Cell c
12.9914
Å
α angle
81.13
°
β angle
85.75
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2HgO6
U
2.00 · 22.2%
Hg
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-3.1055
eV/atom
Corrected total energy
-80.6356
eV
Raw total energy
-76.4219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0677
eV
DOS at Fermi level
1.6879
Total magnetisation
0.1903
μB

Additional Information

Prototype ID

AB2C6_2969_spg12

Decomposition

UO3 Hg

Computed at

2025-04-08 15:02:27

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: agm097612936).

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 agm097612936
data_agm097612936
_cell_length_a     3.40744
_cell_length_b     4.16755
_cell_length_c     12.99136
_cell_angle_alpha  81.12927
_cell_angle_beta   85.75288
_cell_angle_gamma  89.98203
_cell_volume       181.76758
_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 0.88853 0.84939 0.95784 1.00000
  U2 U 0.21861 0.15062 0.31996 1.00000
  Hg1 Hg 0.07147 0.50003 0.63882 1.00000
  O1 O 0.32611 0.80199 0.05447 1.00000
  O2 O 0.65544 0.10374 0.41714 1.00000
  O3 O 0.45184 0.89627 0.86062 1.00000
  O4 O 0.78093 0.19795 0.22336 1.00000
  O5 O 0.89089 0.35067 0.95527 1.00000
  O6 O 0.21617 0.64935 0.32253 1.00000
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