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Fe2HgSb4

Alexandria ALEX

Alex-ID: agm096090236 · Space group: P2/m (#10)

Basic Information

Formula
Fe2HgSb4
Alex-ID
agm096090236
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
168.42
ų
Cell a
4.1519
Å
Cell b
5.6055
Å
Cell c
7.2377
Å
α angle
89.02
°
β angle
90.05
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2HgSb4
Fe
2.00 · 28.6%
Hg
1.00 · 14.3%
Sb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2213
eV/atom
Formation energy
0.1964
eV/atom
Corrected total energy
-32.4007
eV
Raw total energy
-32.4007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
7.3034
Total magnetisation
3.1717
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Hg FeSb2

Computed at

2025-04-10 17:30:59

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: agm096090236).

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 agm096090236
data_agm096090236
_cell_length_a     4.15194
_cell_length_b     5.60553
_cell_length_c     7.23770
_cell_angle_alpha  89.02412
_cell_angle_beta   90.04987
_cell_angle_gamma  89.98071
_cell_volume       168.42435
_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 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.49971 0.82833 0.82301 1.00000
  Sb2 Sb 0.00001 0.78365 0.35852 1.00000
  Sb3 Sb 0.99999 0.21635 0.64148 1.00000
  Sb4 Sb 0.50029 0.17167 0.17699 1.00000
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