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U4HgO12

Alexandria ALEX

Alex-ID: agm023767360 · Space group: I4/m (#87)

Basic Information

Formula
U4HgO12
Alex-ID
agm023767360
Elements
3
Sites
17
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
301.71
ų
Cell a
7.3183
Å
Cell b
7.3183
Å
Cell c
7.3183
Å
α angle
109.25
°
β angle
109.25
°
γ angle
109.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4HgO12
U
4.00 · 23.5%
Hg
1.00 · 5.9%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-3.3343
eV/atom
Corrected total energy
-161.6945
eV
Raw total energy
-153.2670
eV

Electronic Structure

Indirect band gap
0.7361
eV
Direct band gap
0.7470
eV
DOS at Fermi level
-0.7752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

UO3 Hg

Computed at

2025-03-29 17:56:51

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: agm023767360).

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 agm023767360
data_agm023767360
_cell_length_a     7.31831
_cell_length_b     7.31831
_cell_length_c     7.31831
_cell_angle_alpha  109.24534
_cell_angle_beta   109.24534
_cell_angle_gamma  109.92394
_cell_volume       301.71057
_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 0.50000 0.50000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  U3 U 0.50000 0.00000 0.00000 1.00000
  U4 U 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  O1 O 0.24510 0.25016 0.49526 1.00000
  O2 O 0.73657 0.01008 0.23482 1.00000
  O3 O 0.77527 0.50176 0.76518 1.00000
  O4 O 0.50176 0.73657 0.72649 1.00000
  O5 O 0.98992 0.22473 0.72649 1.00000
  O6 O 0.74984 0.24510 0.99494 1.00000
  O7 O 0.25016 0.75490 0.00506 1.00000
  O8 O 0.49824 0.26343 0.27351 1.00000
  O9 O 0.01008 0.77527 0.27351 1.00000
  O10 O 0.22473 0.49824 0.23482 1.00000
  O11 O 0.26343 0.98992 0.76518 1.00000
  O12 O 0.75490 0.74984 0.50474 1.00000
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