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FeHg2Bi

Alexandria ALEX

Alex-ID: agm002829894 · Space group: I4_1/amd (#141)

Basic Information

Formula
FeHg2Bi
Alex-ID
agm002829894
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
261.63
ų
Cell a
10.2741
Å
Cell b
10.2741
Å
Cell c
7.6761
Å
α angle
47.99
°
β angle
47.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeHg2Bi
Fe
2.00 · 25.0%
Bi
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4758
eV/atom
Formation energy
0.4758
eV/atom
Corrected total energy
-22.3246
eV
Raw total energy
-22.3246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.5084
Total magnetisation
2.1002
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Fe Hg Bi

Computed at

2017-01-28 11:10:33

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: agm002829894).

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 agm002829894
data_agm002829894
_cell_length_a     10.27411
_cell_length_b     10.27411
_cell_length_c     7.67606
_cell_angle_alpha  47.99223
_cell_angle_beta   47.99223
_cell_angle_gamma  90.00000
_cell_volume       261.62746
_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 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.37500 0.12500 0.25000 1.00000
  Hg2 Hg 0.37500 0.62500 0.25000 1.00000
  Hg3 Hg 0.37500 0.62500 0.75000 1.00000
  Hg4 Hg 0.87500 0.62500 0.75000 1.00000
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