Navigation

HEAS Data Platform · Materials Science Database

Hg3C

Alexandria ALEX

Alex-ID: agm005498688 · Space group: Pmmn (#59)

Basic Information

Formula
Hg3C
Alex-ID
agm005498688
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
185.84
ų
Cell a
4.0444
Å
Cell b
6.6599
Å
Cell c
6.8993
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3C
Hg
6.00 · 75.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2609
eV/atom
Formation energy
1.2609
eV/atom
Corrected total energy
-10.5260
eV
Raw total energy
-10.5260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2259
eV
DOS at Fermi level
1.4150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1664_spg59

Decomposition

C Hg

Computed at

2023-03-18 16:30:08.116020

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: agm005498688).

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 agm005498688
data_agm005498688
_cell_length_a     4.04444
_cell_length_b     6.65989
_cell_length_c     6.89930
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.83630
_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 0.00000 0.43526 1.00000
  Hg2 Hg 0.00000 0.50000 0.56474 1.00000
  Hg3 Hg 0.00000 0.71106 0.16832 1.00000
  Hg4 Hg 0.00000 0.28894 0.16832 1.00000
  Hg5 Hg 0.50000 0.21106 0.83168 1.00000
  Hg6 Hg 0.50000 0.78894 0.83168 1.00000
  C1 C 0.00000 0.00000 0.00739 1.00000
  C2 C 0.50000 0.50000 0.99261 1.00000
Get direct link