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Co2Hg

Alexandria ALEX

Alex-ID: agm005503376 · Space group: P-62m (#189)

Basic Information

Formula
Co2Hg
Alex-ID
agm005503376
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
131.72
ų
Cell a
7.4167
Å
Cell b
7.4167
Å
Cell c
2.7651
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2Hg
Co
6.00 · 66.7%
Hg
3.00 · 33.3%

Energy & Stability

Energy above hull
0.6062
eV/atom
Formation energy
0.6062
eV/atom
Corrected total energy
-38.3693
eV
Raw total energy
-38.3693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7549
Total magnetisation
9.8785
μB

Additional Information

Prototype ID

AB2_46_spg189

Decomposition

Hg Co

Computed at

2023-03-19 12:46:40.644917

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: agm005503376).

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 agm005503376
data_agm005503376
_cell_length_a     7.41667
_cell_length_b     7.41667
_cell_length_c     2.76512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       131.72328
_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
  Co1 Co 0.00000 0.30824 0.00000 1.00000
  Co2 Co 0.00000 0.64226 0.50000 1.00000
  Co3 Co 0.30824 0.00000 0.00000 1.00000
  Co4 Co 0.69176 0.69176 0.00000 1.00000
  Co5 Co 0.64226 0.00000 0.50000 1.00000
  Co6 Co 0.35774 0.35774 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.33333 0.66667 0.00000 1.00000
  Hg3 Hg 0.66667 0.33333 0.00000 1.00000
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