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Fe3Hg2

Alexandria ALEX

Alex-ID: agm005411954 · Space group: C2/m (#12)

Basic Information

Formula
Fe3Hg2
Alex-ID
agm005411954
Elements
2
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
78.20
ų
Cell a
6.9014
Å
Cell b
6.9014
Å
Cell c
2.7957
Å
α angle
89.87
°
β angle
89.87
°
γ angle
35.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Hg2
Fe
3.00 · 60.0%
Hg
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4655
eV/atom
Formation energy
0.4655
eV/atom
Corrected total energy
-23.7826
eV
Raw total energy
-23.7826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
3.1757
Total magnetisation
7.7355
μB

Additional Information

Prototype ID

A2B3_123_spg65

Decomposition

Hg Fe

Computed at

2023-03-17 15:21:03.667608

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: agm005411954).

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 agm005411954
data_agm005411954
_cell_length_a     6.90138
_cell_length_b     6.90138
_cell_length_c     2.79569
_cell_angle_alpha  89.87017
_cell_angle_beta   89.87017
_cell_angle_gamma  35.96549
_cell_volume       78.20198
_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 0.19868 0.19868 0.56585 1.00000
  Fe2 Fe 0.80132 0.80132 0.43415 1.00000
  Fe3 Fe 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.38833 0.38833 0.97069 1.00000
  Hg2 Hg 0.61167 0.61167 0.02931 1.00000
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