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Hg3C

Alexandria ALEX

Alex-ID: agm005489969 · Space group: I4/mmm (#139)

Basic Information

Formula
Hg3C
Alex-ID
agm005489969
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
206.39
ų
Cell a
8.2405
Å
Cell b
8.2405
Å
Cell c
8.2405
Å
α angle
142.46
°
β angle
142.46
°
γ angle
54.14
°

Composition

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

Energy & Stability

Energy above hull
0.8379
eV/atom
Formation energy
0.8379
eV/atom
Corrected total energy
-13.9098
eV
Raw total energy
-13.9098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
2.6232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1051_spg139

Decomposition

C Hg

Computed at

2023-03-18 17:00:11.875313

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: agm005489969).

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 agm005489969
data_agm005489969
_cell_length_a     8.24046
_cell_length_b     8.24046
_cell_length_c     8.24046
_cell_angle_alpha  142.45709
_cell_angle_beta   142.45709
_cell_angle_gamma  54.14087
_cell_volume       206.38564
_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 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.50000 1.00000
  Hg3 Hg 0.75000 0.25000 0.50000 1.00000
  Hg4 Hg 0.25000 0.75000 0.50000 1.00000
  Hg5 Hg 0.87634 0.87634 0.00000 1.00000
  Hg6 Hg 0.12366 0.12366 0.00000 1.00000
  C1 C 0.54458 0.54458 0.00000 1.00000
  C2 C 0.45542 0.45542 0.00000 1.00000
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