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InFe2Hg

Alexandria ALEX

Alex-ID: agm002828906 · Space group: I-42d (#122)

Basic Information

Formula
InFe2Hg
Alex-ID
agm002828906
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
147.46
ų
Cell a
7.2783
Å
Cell b
7.2783
Å
Cell c
5.8511
Å
α angle
51.54
°
β angle
51.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InFe2Hg
Fe
4.00 · 50.0%
Hg
2.00 · 25.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6781
eV/atom
Formation energy
0.6781
eV/atom
Corrected total energy
-34.6868
eV
Raw total energy
-34.6868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
3.7861
Total magnetisation
10.1066
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

In Fe Hg

Computed at

2017-01-20 13:36:00

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: agm002828906).

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 agm002828906
data_agm002828906
_cell_length_a     7.27833
_cell_length_b     7.27833
_cell_length_c     5.85113
_cell_angle_alpha  51.54063
_cell_angle_beta   51.54063
_cell_angle_gamma  90.00000
_cell_volume       147.46093
_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 0.62525 0.12500 0.25000 1.00000
  Fe2 Fe 0.12475 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.37475 0.75000 1.00000
  Fe4 Fe 0.87500 0.87525 0.75000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.25000 0.75000 0.50000 1.00000
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