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Hg(CO2)2

Alexandria ALEX

Alex-ID: agm005221446 · Space group: P2_1/c (#14)

Basic Information

Formula
Hg(CO2)2
Alex-ID
agm005221446
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
175.13
ų
Cell a
5.3495
Å
Cell b
5.1093
Å
Cell c
6.7655
Å
α angle
71.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg(CO2)2
Hg
2.00 · 14.3%
C
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2590
eV/atom
Formation energy
-1.2576
eV/atom
Corrected total energy
-94.8894
eV
Raw total energy
-89.2711
eV

Electronic Structure

Indirect band gap
2.5799
eV
Direct band gap
2.6510
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_194_spg14

Decomposition

CO2 Hg

Computed at

2023-05-06 14:48:31.627520

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: agm005221446).

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 agm005221446
data_agm005221446
_cell_length_a     5.34947
_cell_length_b     5.10933
_cell_length_c     6.76554
_cell_angle_alpha  71.27089
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.12535
_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
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  C1 C 0.87213 0.95035 0.46795 1.00000
  C2 C 0.37213 0.04965 0.03205 1.00000
  C3 C 0.62787 0.95035 0.96795 1.00000
  C4 C 0.12787 0.04965 0.53205 1.00000
  O1 O 0.23727 0.88819 0.16580 1.00000
  O2 O 0.73727 0.11181 0.33420 1.00000
  O3 O 0.76273 0.11181 0.83420 1.00000
  O4 O 0.26273 0.88819 0.66580 1.00000
  O5 O 0.67324 0.69297 0.06948 1.00000
  O6 O 0.17324 0.30703 0.43052 1.00000
  O7 O 0.32676 0.30703 0.93052 1.00000
  O8 O 0.82676 0.69297 0.56948 1.00000
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