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FeHgOs2

Alexandria ALEX

Alex-ID: agm002830173 · Space group: I-42d (#122)

Basic Information

Formula
FeHgOs2
Alex-ID
agm002830173
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
132.43
ų
Cell a
7.2623
Å
Cell b
7.2623
Å
Cell c
5.7162
Å
α angle
50.56
°
β angle
50.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeHgOs2
Os
4.00 · 50.0%
Hg
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0658
eV/atom
Formation energy
1.0658
eV/atom
Corrected total energy
-54.0395
eV
Raw total energy
-54.0395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
7.7268
Total magnetisation
3.2304
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Fe Hg Os

Computed at

2023-03-25 13:22:08.555954

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: agm002830173).

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 agm002830173
data_agm002830173
_cell_length_a     7.26232
_cell_length_b     7.26232
_cell_length_c     5.71621
_cell_angle_alpha  50.56227
_cell_angle_beta   50.56227
_cell_angle_gamma  90.00000
_cell_volume       132.42601
_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
  Os1 Os 0.56331 0.12500 0.25000 1.00000
  Os2 Os 0.18669 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.43669 0.75000 1.00000
  Os4 Os 0.87500 0.81331 0.75000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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