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Hg2H7C

Alexandria ALEX

Alex-ID: agm006201533 · Space group: P1 (#1)

Basic Information

Formula
Hg2H7C
Alex-ID
agm006201533
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
187.71
ų
Cell a
4.0414
Å
Cell b
8.3912
Å
Cell c
6.3215
Å
α angle
108.19
°
β angle
69.54
°
γ angle
105.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2H7C
H
7.00 · 70.0%
C
1.00 · 10.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
-0.1174
eV/atom
Corrected total energy
-33.7977
eV
Raw total energy
-33.7977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1256_spg1

Decomposition

H4C Hg HgH4

Computed at

2023-11-01 04:51:54

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: agm006201533).

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 agm006201533
data_agm006201533
_cell_length_a     4.04136
_cell_length_b     8.39118
_cell_length_c     6.32151
_cell_angle_alpha  108.19398
_cell_angle_beta   69.54224
_cell_angle_gamma  105.60558
_cell_volume       187.70794
_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
  H1 H 0.87066 0.45979 0.14683 1.00000
  H2 H 0.94219 0.26935 0.92118 1.00000
  H3 H 0.65236 0.47590 0.73963 1.00000
  H4 H 0.14502 0.32578 0.15111 1.00000
  H5 H 0.44157 0.84334 0.52421 1.00000
  H6 H 0.66969 0.25533 0.20924 1.00000
  H7 H 0.72260 0.41826 0.62281 1.00000
  C1 C 0.90702 0.32754 0.10701 1.00000
  Hg1 Hg 0.29584 0.84163 0.84287 1.00000
  Hg2 Hg 0.58545 0.84047 0.20327 1.00000
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