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Hg4Os5

Alexandria ALEX

Alex-ID: agm005504167 · Space group: I4/mmm (#139)

Basic Information

Formula
Hg4Os5
Alex-ID
agm005504167
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
159.35
ų
Cell a
6.5101
Å
Cell b
6.5101
Å
Cell c
6.5101
Å
α angle
95.96
°
β angle
95.96
°
γ angle
142.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4Os5
Hg
4.00 · 44.4%
Os
5.00 · 55.6%

Energy & Stability

Energy above hull
0.9327
eV/atom
Formation energy
0.9327
eV/atom
Corrected total energy
-49.1979
eV
Raw total energy
-49.1979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0491
eV
DOS at Fermi level
9.3022
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Os Hg

Computed at

2023-03-19 14:22:22.823222

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: agm005504167).

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 agm005504167
data_agm005504167
_cell_length_a     6.51011
_cell_length_b     6.51011
_cell_length_c     6.51011
_cell_angle_alpha  95.96044
_cell_angle_beta   95.96044
_cell_angle_gamma  142.40252
_cell_volume       159.35489
_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
  Hg1 Hg 0.67810 0.00000 0.67810 1.00000
  Hg2 Hg 0.32190 0.00000 0.32190 1.00000
  Hg3 Hg 0.00000 0.67810 0.67810 1.00000
  Hg4 Hg 0.00000 0.32190 0.32190 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.64445 0.64445 0.28890 1.00000
  Os3 Os 0.35555 0.64445 0.00000 1.00000
  Os4 Os 0.64445 0.35555 0.00000 1.00000
  Os5 Os 0.35555 0.35555 0.71110 1.00000
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