Navigation

HEAS Data Platform · Materials Science Database

HgC2

Alexandria ALEX

Alex-ID: agm005445708 · Space group: I4/mcm (#140)

Basic Information

Formula
HgC2
Alex-ID
agm005445708
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
85.71
ų
Cell a
4.8649
Å
Cell b
4.8649
Å
Cell c
4.8649
Å
α angle
115.90
°
β angle
115.90
°
γ angle
97.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgC2
Hg
2.00 · 33.3%
C
4.00 · 66.7%

Energy & Stability

Energy above hull
2.1250
eV/atom
Formation energy
2.1250
eV/atom
Corrected total energy
-24.8675
eV
Raw total energy
-24.8675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
2.9138
Total magnetisation
1.1937
μB

Additional Information

Prototype ID

AB2_61_spg140

Decomposition

C Hg

Computed at

2023-03-19 07:10:49.399036

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: agm005445708).

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 agm005445708
data_agm005445708
_cell_length_a     4.86490
_cell_length_b     4.86490
_cell_length_c     4.86490
_cell_angle_alpha  115.90056
_cell_angle_beta   115.90056
_cell_angle_gamma  97.26040
_cell_volume       85.71419
_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 0.75000 0.75000 0.00000 1.00000
  Hg2 Hg 0.25000 0.25000 0.00000 1.00000
  C1 C 0.41176 0.08824 0.50000 1.00000
  C2 C 0.58824 0.91176 0.50000 1.00000
  C3 C 0.08824 0.58824 0.67648 1.00000
  C4 C 0.91176 0.41176 0.32352 1.00000
Get direct link