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HgOs5

Alexandria ALEX

Alex-ID: agm005452988 · Space group: Amm2 (#38)

Basic Information

Formula
HgOs5
Alex-ID
agm005452988
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
91.42
ų
Cell a
7.4893
Å
Cell b
7.4893
Å
Cell c
4.4266
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgOs5
Hg
1.00 · 16.7%
Os
5.00 · 83.3%

Energy & Stability

Energy above hull
0.5185
eV/atom
Formation energy
0.5185
eV/atom
Corrected total energy
-53.3986
eV
Raw total energy
-53.3986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1078
eV
DOS at Fermi level
6.3250
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5_269_spg38

Decomposition

Os Hg

Computed at

2023-03-21 17:02:46.384288

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: agm005452988).

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 agm005452988
data_agm005452988
_cell_length_a     7.48934
_cell_length_b     7.48934
_cell_length_c     4.42662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.39463
_cell_volume       91.42328
_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 0.00250 0.99750 0.00000 1.00000
  Os1 Os 0.77752 0.22248 0.50000 1.00000
  Os2 Os 0.67566 0.32434 0.00000 1.00000
  Os3 Os 0.43587 0.56413 0.50000 1.00000
  Os4 Os 0.32578 0.67422 0.00000 1.00000
  Os5 Os 0.11600 0.88400 0.50000 1.00000
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