Navigation

HEAS Data Platform · Materials Science Database

Hf4Co2Hg

Alexandria ALEX

Alex-ID: agm003464697 · Space group: R-3m (#166)

Basic Information

Formula
Hf4Co2Hg
Alex-ID
agm003464697
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
142.37
ų
Cell a
3.9063
Å
Cell b
3.9063
Å
Cell c
11.0068
Å
α angle
79.78
°
β angle
79.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Co2Hg
Hf
4.00 · 57.1%
Co
2.00 · 28.6%
Hg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2323
eV/atom
Formation energy
-0.0509
eV/atom
Corrected total energy
-54.7786
eV
Raw total energy
-54.7786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_914_spg166

Decomposition

HfCo Hf2Hg

Computed at

2022-02-16 16:52:20.551679

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: agm003464697).

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 agm003464697
data_agm003464697
_cell_length_a     3.90627
_cell_length_b     3.90627
_cell_length_c     11.00685
_cell_angle_alpha  79.77890
_cell_angle_beta   79.77890
_cell_angle_gamma  60.00000
_cell_volume       142.36522
_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
  Hf1 Hf 0.69980 0.69980 0.90061 1.00000
  Hf2 Hf 0.89708 0.89708 0.30876 1.00000
  Hf3 Hf 0.30020 0.30020 0.09939 1.00000
  Hf4 Hf 0.10292 0.10292 0.69124 1.00000
  Co1 Co 0.59977 0.59977 0.20069 1.00000
  Co2 Co 0.40023 0.40023 0.79931 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
Get direct link