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Fe2HgSe

Alexandria ALEX

Alex-ID: agm002829159 · Space group: I-42d (#122)

Basic Information

Formula
Fe2HgSe
Alex-ID
agm002829159
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
129.77
ų
Cell a
6.6654
Å
Cell b
6.6654
Å
Cell c
5.5449
Å
α angle
53.06
°
β angle
53.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2HgSe
Hg
2.00 · 25.0%
Se
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.8443
eV/atom
Formation energy
0.7055
eV/atom
Corrected total energy
-35.9101
eV
Raw total energy
-35.9101
eV

Electronic Structure

Indirect band gap
0.0202
eV
Direct band gap
0.0583
eV
DOS at Fermi level
5.8728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Fe Hg FeSe

Computed at

2017-01-21 10:11:23

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: agm002829159).

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 agm002829159
data_agm002829159
_cell_length_a     6.66538
_cell_length_b     6.66538
_cell_length_c     5.54488
_cell_angle_alpha  53.05562
_cell_angle_beta   53.05562
_cell_angle_gamma  90.00000
_cell_volume       129.77029
_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 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.56721 0.12500 0.25000 1.00000
  Fe2 Fe 0.18279 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.43279 0.75000 1.00000
  Fe4 Fe 0.87500 0.81721 0.75000 1.00000
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