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FeHg4

Alexandria ALEX

Alex-ID: agm005408478 · Space group: I4/mmm (#139)

Basic Information

Formula
FeHg4
Alex-ID
agm005408478
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
113.02
ų
Cell a
6.3551
Å
Cell b
6.3551
Å
Cell c
6.3525
Å
α angle
93.11
°
β angle
93.11
°
γ angle
153.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeHg4
Fe
1.00 · 20.0%
Hg
4.00 · 80.0%

Energy & Stability

Energy above hull
0.3135
eV/atom
Formation energy
0.3135
eV/atom
Corrected total energy
-8.3390
eV
Raw total energy
-8.3390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
3.5933
Total magnetisation
2.6837
μB

Additional Information

Prototype ID

AB4_43_spg87

Decomposition

Hg Fe

Computed at

2023-03-17 16:09:10.202636

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: agm005408478).

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 agm005408478
data_agm005408478
_cell_length_a     6.35508
_cell_length_b     6.35507
_cell_length_c     6.35253
_cell_angle_alpha  93.11018
_cell_angle_beta   93.11001
_cell_angle_gamma  153.06405
_cell_volume       113.02259
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.22969 0.50056 0.73002 1.00000
  Hg2 Hg 0.50047 0.22969 0.72993 1.00000
  Hg3 Hg 0.49953 0.77031 0.27007 1.00000
  Hg4 Hg 0.77031 0.49944 0.26998 1.00000
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