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UMnHgO6

Alexandria ALEX

Alex-ID: agm005069760 · Space group: C2 (#5)

Basic Information

Formula
UMnHgO6
Alex-ID
agm005069760
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
130.46
ų
Cell a
5.4837
Å
Cell b
5.4838
Å
Cell c
5.1943
Å
α angle
85.17
°
β angle
94.83
°
γ angle
58.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UMnHgO6
U
1.00 · 11.1%
Mn
1.00 · 11.1%
Hg
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-2.2847
eV/atom
Corrected total energy
-71.1301
eV
Raw total energy
-65.2355
eV

Electronic Structure

Indirect band gap
1.3682
eV
Direct band gap
1.4311
eV
DOS at Fermi level
-0.0003
Total magnetisation
2.9852
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

MnO2 UO3 HgO

Computed at

2022-12-17 20:37:16.598239

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: agm005069760).

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 agm005069760
data_agm005069760
_cell_length_a     5.48368
_cell_length_b     5.48379
_cell_length_c     5.19430
_cell_angle_alpha  85.16688
_cell_angle_beta   94.83400
_cell_angle_gamma  58.00513
_cell_volume       130.45621
_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 0.67121 0.67123 0.49999 1.00000
  Mn1 Mn 0.33286 0.33286 0.49999 1.00000
  Hg1 Hg 0.98179 0.98183 0.99999 1.00000
  O1 O 0.98991 0.40179 0.29376 1.00000
  O2 O 0.40175 0.98995 0.70622 1.00000
  O3 O 0.65834 0.32333 0.71355 1.00000
  O4 O 0.05171 0.58893 0.70466 1.00000
  O5 O 0.32330 0.65837 0.28644 1.00000
  O6 O 0.58890 0.05175 0.29531 1.00000
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