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Hg3C2

Alexandria ALEX

Alex-ID: agm005507568 · Space group: I4_1/amd (#141)

Basic Information

Formula
Hg3C2
Alex-ID
agm005507568
Elements
2
Sites
10
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
220.76
ų
Cell a
7.2640
Å
Cell b
6.6262
Å
Cell c
6.6234
Å
α angle
66.49
°
β angle
56.77
°
γ angle
56.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3C2
Hg
6.00 · 60.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
1.5174
eV/atom
Formation energy
1.5174
eV/atom
Corrected total energy
-23.8873
eV
Raw total energy
-23.8873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
1.8299
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3_734_spg70

Decomposition

C Hg

Computed at

2023-03-19 17:07:19.174357

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: agm005507568).

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 agm005507568
data_agm005507568
_cell_length_a     7.26397
_cell_length_b     6.62618
_cell_length_c     6.62338
_cell_angle_alpha  66.49296
_cell_angle_beta   56.77199
_cell_angle_gamma  56.73504
_cell_volume       220.76492
_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 0.12500 0.12500 0.62500 1.00000
  Hg2 Hg 0.62500 0.12500 0.12500 1.00000
  Hg3 Hg 0.12500 0.62500 0.12500 1.00000
  Hg4 Hg 0.12500 0.12500 0.12500 1.00000
  Hg5 Hg 0.50000 0.50000 0.50000 1.00000
  Hg6 Hg 0.75000 0.75000 0.75000 1.00000
  C1 C 0.49841 0.00159 0.00159 1.00000
  C2 C 0.00159 0.49841 0.49841 1.00000
  C3 C 0.75159 0.24841 0.24841 1.00000
  C4 C 0.24841 0.75159 0.75159 1.00000
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