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Fe2(HgTe2)3

Alexandria ALEX

Alex-ID: agm012010191 · Space group: C2 (#5)

Basic Information

Formula
Fe2(HgTe2)3
Alex-ID
agm012010191
Elements
3
Sites
11
Space group
C2 (#5)
Crystal system
monoclinic
Volume
362.19
ų
Cell a
7.7217
Å
Cell b
7.7217
Å
Cell c
8.8146
Å
α angle
71.65
°
β angle
71.65
°
γ angle
47.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2(HgTe2)3
Fe
2.00 · 18.2%
Hg
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1992
eV/atom
Formation energy
0.0526
eV/atom
Corrected total energy
-36.2796
eV
Raw total energy
-36.2796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
10.2631
Total magnetisation
7.4136
μB

Additional Information

Prototype ID

A2B3C6_202_spg5

Decomposition

HgTe Fe FeTe2

Computed at

2024-07-09 09:01:29.284620

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: agm012010191).

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 agm012010191
data_agm012010191
_cell_length_a     7.72170
_cell_length_b     7.72170
_cell_length_c     8.81464
_cell_angle_alpha  71.65021
_cell_angle_beta   71.65021
_cell_angle_gamma  47.20537
_cell_volume       362.18540
_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 0.99960 0.34136 0.15483 1.00000
  Fe2 Fe 0.65864 0.00040 0.84517 1.00000
  Hg1 Hg 0.98493 0.32974 0.69299 1.00000
  Hg2 Hg 0.37080 0.62920 0.50000 1.00000
  Hg3 Hg 0.67026 0.01507 0.30701 1.00000
  Te1 Te 0.27780 0.04530 0.94663 1.00000
  Te2 Te 0.54940 0.40547 0.79943 1.00000
  Te3 Te 0.88685 0.78083 0.59925 1.00000
  Te4 Te 0.21917 0.11315 0.40075 1.00000
  Te5 Te 0.59453 0.45060 0.20057 1.00000
  Te6 Te 0.95470 0.72220 0.05337 1.00000
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