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Al2Fe2Hg

Alexandria ALEX

Alex-ID: agm002953527 · Space group: P4/mbm (#127)

Basic Information

Formula
Al2Fe2Hg
Alex-ID
agm002953527
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
146.92
ų
Cell a
7.1541
Å
Cell b
7.1541
Å
Cell c
2.8705
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Fe2Hg
Al
4.00 · 40.0%
Hg
2.00 · 20.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2860
eV/atom
Formation energy
0.0272
eV/atom
Corrected total energy
-49.2828
eV
Raw total energy
-49.2828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0041
Total magnetisation
6.8021
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

AlFe Hg

Computed at

2017-07-09 01:04:35

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: agm002953527).

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 agm002953527
data_agm002953527
_cell_length_a     7.15414
_cell_length_b     7.15414
_cell_length_c     2.87052
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.91807
_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
  Al1 Al 0.17329 0.67329 0.50000 1.00000
  Al2 Al 0.67329 0.82671 0.50000 1.00000
  Al3 Al 0.82671 0.32671 0.50000 1.00000
  Al4 Al 0.32671 0.17329 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.38272 0.88272 0.00000 1.00000
  Fe2 Fe 0.88272 0.61728 0.00000 1.00000
  Fe3 Fe 0.61728 0.11728 0.00000 1.00000
  Fe4 Fe 0.11728 0.38272 0.00000 1.00000
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