HgH10C2(SO4)2

Alexandria ALEX

Alex-ID: agm005284783 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

HgH10C2(SO4)2

Alex-ID

agm005284783

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

258.70

Å³

Cell a

4.8730

Cell b

6.4599

Cell c

8.3477

α angle

88.77

β angle

85.12

γ angle

81.15

Composition

Element Composition (atomic fraction)

Composition Info

Formula

HgH10C2(SO4)2

1.00 · 4.3%

10.00 · 43.5%

2.00 · 8.7%

8.00 · 34.8%

Energy & Stability

Energy above hull

0.1891

eV/atom

Formation energy

-1.1229

eV/atom

Corrected total energy

-124.9534

Raw total energy

-118.0082

Electronic Structure

Indirect band gap

3.1059

Direct band gap

3.1162

DOS at Fermi level

0.0000

Total magnetisation

-0.0006

μB

Additional Information

Prototype ID

AB2C2D8E10_9_spg2

Decomposition

HgS CO2 H2O HgS9 C

Computed at

2023-05-09 08:13:16.085196

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: agm005284783).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005284783
data_agm005284783
_cell_length_a     4.87301
_cell_length_b     6.45991
_cell_length_c     8.34766
_cell_angle_alpha  88.77276
_cell_angle_beta   85.12017
_cell_angle_gamma  81.15070
_cell_volume       258.69961
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.81704 0.34303 0.59292 1.00000
  H2 H 0.18296 0.65697 0.40708 1.00000
  H3 H 0.82354 0.06490 0.61854 1.00000
  H4 H 0.17646 0.93510 0.38146 1.00000
  H5 H 0.58650 0.21202 0.48755 1.00000
  H6 H 0.41350 0.78798 0.51245 1.00000
  H7 H 0.30447 0.29771 0.08789 1.00000
  H8 H 0.69553 0.70229 0.91211 1.00000
  H9 H 0.00039 0.36872 0.18240 1.00000
  H10 H 0.99961 0.63128 0.81760 1.00000
  C1 C 0.69289 0.21505 0.59769 1.00000
  C2 C 0.30711 0.78495 0.40231 1.00000
  S1 S 0.43758 0.26007 0.76222 1.00000
  S2 S 0.56242 0.73993 0.23778 1.00000
  O1 O 0.28575 0.07635 0.76574 1.00000
  O2 O 0.71425 0.92365 0.23426 1.00000
  O3 O 0.25947 0.45876 0.72989 1.00000
  O4 O 0.74053 0.54124 0.27011 1.00000
  O5 O 0.14926 0.24742 0.15390 1.00000
  O6 O 0.85074 0.75258 0.84610 1.00000
  O7 O 0.58488 0.27035 0.91058 1.00000
  O8 O 0.41512 0.72965 0.08942 1.00000

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