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Fe2HgTe

Alexandria ALEX

Alex-ID: agm002829266 · Space group: I-42d (#122)

Basic Information

Formula
Fe2HgTe
Alex-ID
agm002829266
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
166.92
ų
Cell a
4.3474
Å
Cell b
4.3474
Å
Cell c
9.3515
Å
α angle
76.56
°
β angle
76.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2HgTe
Te
2.00 · 25.0%
Hg
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7271
eV/atom
Formation energy
0.6578
eV/atom
Corrected total energy
-35.5935
eV
Raw total energy
-35.5935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0422
eV
DOS at Fermi level
10.1139
Total magnetisation
9.9880
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

HgTe Fe

Computed at

2017-01-21 13:05:20

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: agm002829266).

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 agm002829266
data_agm002829266
_cell_length_a     4.34737
_cell_length_b     4.34737
_cell_length_c     9.35151
_cell_angle_alpha  76.55909
_cell_angle_beta   76.55909
_cell_angle_gamma  90.00000
_cell_volume       166.91827
_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
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.53229 0.12500 0.25000 1.00000
  Fe2 Fe 0.21771 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.46771 0.75000 1.00000
  Fe4 Fe 0.87500 0.78229 0.75000 1.00000
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