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Hg5C4

Alexandria ALEX

Alex-ID: agm005504651 · Space group: I4/mmm (#139)

Basic Information

Formula
Hg5C4
Alex-ID
agm005504651
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
224.55
ų
Cell a
6.6349
Å
Cell b
6.6349
Å
Cell c
6.6349
Å
α angle
108.28
°
β angle
108.28
°
γ angle
111.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5C4
Hg
5.00 · 55.6%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
1.2738
eV/atom
Formation energy
1.2738
eV/atom
Corrected total energy
-27.2359
eV
Raw total energy
-27.2359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0591
eV
DOS at Fermi level
4.2962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_49_spg139

Decomposition

C Hg

Computed at

2023-03-19 12:54:29.778367

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: agm005504651).

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 agm005504651
data_agm005504651
_cell_length_a     6.63489
_cell_length_b     6.63489
_cell_length_c     6.63489
_cell_angle_alpha  108.28451
_cell_angle_beta   108.28451
_cell_angle_gamma  111.87164
_cell_volume       224.54566
_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 0.00000 0.00000 1.00000
  Hg2 Hg 0.25341 0.74659 0.00000 1.00000
  Hg3 Hg 0.74659 0.25341 0.00000 1.00000
  Hg4 Hg 0.74659 0.74659 0.49318 1.00000
  Hg5 Hg 0.25341 0.25341 0.50682 1.00000
  C1 C 0.41604 0.00000 0.41604 1.00000
  C2 C 0.58396 0.00000 0.58396 1.00000
  C3 C 0.00000 0.58396 0.58396 1.00000
  C4 C 0.00000 0.41604 0.41604 1.00000
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