Navigation

HEAS Data Platform · Materials Science Database

FeHg2

Alexandria ALEX

Alex-ID: agm005504887 · Space group: P-62m (#189)

Basic Information

Formula
FeHg2
Alex-ID
agm005504887
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
174.56
ų
Cell a
7.9830
Å
Cell b
7.9830
Å
Cell c
3.1629
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeHg2
Fe
3.00 · 33.3%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.5570
eV/atom
Formation energy
0.5570
eV/atom
Corrected total energy
-22.5406
eV
Raw total energy
-22.5406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9577
Total magnetisation
8.2574
μB

Additional Information

Prototype ID

AB2_46_spg189

Decomposition

Hg Fe

Computed at

2023-03-19 13:11:48.875684

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: agm005504887).

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 agm005504887
data_agm005504887
_cell_length_a     7.98296
_cell_length_b     7.98296
_cell_length_c     3.16292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       174.56080
_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
  Fe1 Fe 0.33333 0.66667 0.00000 1.00000
  Fe2 Fe 0.66667 0.33333 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.28014 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.28014 0.00000 1.00000
  Hg3 Hg 0.71986 0.71986 0.00000 1.00000
  Hg4 Hg 0.60723 0.00000 0.50000 1.00000
  Hg5 Hg 0.00000 0.60723 0.50000 1.00000
  Hg6 Hg 0.39277 0.39277 0.50000 1.00000
Get direct link