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UHg(CO3)2

Alexandria ALEX

Alex-ID: agm002330786 · Space group: R-3m (#166)

Basic Information

Formula
UHg(CO3)2
Alex-ID
agm002330786
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.99
ų
Cell a
5.5411
Å
Cell b
5.5411
Å
Cell c
7.8984
Å
α angle
69.44
°
β angle
69.44
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UHg(CO3)2
C
2.00 · 20.0%
U
1.00 · 10.0%
Hg
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1425
eV/atom
Formation energy
-2.1034
eV/atom
Corrected total energy
-80.8802
eV
Raw total energy
-76.6665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.0801
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

UO3 C Hg CO2

Computed at

2019-02-10 12:19:50

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: agm002330786).

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 agm002330786
data_agm002330786
_cell_length_a     5.54112
_cell_length_b     5.54111
_cell_length_c     7.89843
_cell_angle_alpha  69.43975
_cell_angle_beta   69.43979
_cell_angle_gamma  60.00765
_cell_volume       191.99191
_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
  C1 C 0.72096 0.72097 0.83705 1.00000
  C2 C 0.27903 0.27904 0.16296 1.00000
  U1 U 0.00002 1.00000 0.99997 1.00000
  Hg1 Hg 0.50000 0.50001 0.49999 1.00000
  O1 O 0.85593 0.45192 0.83616 1.00000
  O2 O 0.45193 0.85588 0.83616 1.00000
  O3 O 0.14414 0.14411 0.16365 1.00000
  O4 O 0.14407 0.54808 0.16384 1.00000
  O5 O 0.54808 0.14413 0.16385 1.00000
  O6 O 0.85584 0.85590 0.83636 1.00000
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