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Hg2C

Alexandria ALEX

Alex-ID: agm005504173 · Space group: P-31m (#162)

Basic Information

Formula
Hg2C
Alex-ID
agm005504173
Elements
2
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
174.67
ų
Cell a
6.0498
Å
Cell b
6.0498
Å
Cell c
5.5106
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2C
Hg
6.00 · 66.7%
C
3.00 · 33.3%

Energy & Stability

Energy above hull
1.5130
eV/atom
Formation energy
1.5130
eV/atom
Corrected total energy
-16.2205
eV
Raw total energy
-16.2205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
4.3454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_124_spg162

Decomposition

C Hg

Computed at

2023-03-19 12:18:55.247422

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: agm005504173).

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 agm005504173
data_agm005504173
_cell_length_a     6.04985
_cell_length_b     6.04985
_cell_length_c     5.51058
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       174.66938
_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 0.32257 0.32257 0.74508 1.00000
  Hg2 Hg 0.67743 0.00000 0.74508 1.00000
  Hg3 Hg 0.00000 0.67743 0.74508 1.00000
  Hg4 Hg 0.00000 0.32257 0.25492 1.00000
  Hg5 Hg 0.32257 0.00000 0.25492 1.00000
  Hg6 Hg 0.67743 0.67743 0.25492 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33333 0.66667 0.50000 1.00000
  C3 C 0.66667 0.33333 0.50000 1.00000
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