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FeHg2

Alexandria ALEX

Alex-ID: agm005509813 · Space group: P6_3/mmc (#194)

Basic Information

Formula
FeHg2
Alex-ID
agm005509813
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
273.33
ų
Cell a
5.7309
Å
Cell b
5.7309
Å
Cell c
9.6096
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeHg2
Hg
8.00 · 66.7%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.8881
eV/atom
Formation energy
0.8881
eV/atom
Corrected total energy
-26.0815
eV
Raw total energy
-26.0815
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6411
Total magnetisation
12.1491
μB

Additional Information

Prototype ID

AB2_79_spg194

Decomposition

Hg Fe

Computed at

2023-04-07 06:34:53

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: agm005509813).

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 agm005509813
data_agm005509813
_cell_length_a     5.73095
_cell_length_b     5.73095
_cell_length_c     9.60960
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  60.00000
_cell_volume       273.33101
_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 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.16894 0.66211 0.25000 1.00000
  Hg4 Hg 0.83106 0.33789 0.75000 1.00000
  Hg5 Hg 0.16894 0.16894 0.25000 1.00000
  Hg6 Hg 0.66211 0.16894 0.25000 1.00000
  Hg7 Hg 0.33789 0.83106 0.75000 1.00000
  Hg8 Hg 0.83106 0.83106 0.75000 1.00000
  Fe1 Fe 0.66667 0.66667 0.98746 1.00000
  Fe2 Fe 0.33333 0.33333 0.48746 1.00000
  Fe3 Fe 0.33333 0.33333 0.01254 1.00000
  Fe4 Fe 0.66667 0.66667 0.51254 1.00000
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