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Hg2H5Os3

Alexandria ALEX

Alex-ID: agm006346232 · Space group: P-1 (#2)

Basic Information

Formula
Hg2H5Os3
Alex-ID
agm006346232
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
234.18
ų
Cell a
2.8724
Å
Cell b
5.7088
Å
Cell c
14.8405
Å
α angle
100.26
°
β angle
101.86
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2H5Os3
Hg
4.00 · 20.0%
H
10.00 · 50.0%
Os
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2433
eV/atom
Formation energy
0.1979
eV/atom
Corrected total energy
-97.2618
eV
Raw total energy
-97.2618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
7.6889
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_677_spg2

Decomposition

Hg HgH4 Os

Computed at

2024-02-26 13:48:23

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: agm006346232).

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 agm006346232
data_agm006346232
_cell_length_a     2.87236
_cell_length_b     5.70875
_cell_length_c     14.84045
_cell_angle_alpha  100.26139
_cell_angle_beta   101.85832
_cell_angle_gamma  89.95481
_cell_volume       234.18305
_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 0.90052 0.18970 0.37485 1.00000
  Hg2 Hg 0.09948 0.81030 0.62515 1.00000
  Hg3 Hg 0.46698 0.70953 0.41618 1.00000
  Hg4 Hg 0.53302 0.29047 0.58382 1.00000
  H1 H 0.43471 0.16776 0.93823 1.00000
  H2 H 0.56529 0.83224 0.06177 1.00000
  H3 H 0.27087 0.60818 0.78433 1.00000
  H4 H 0.72639 0.86419 0.21351 1.00000
  H5 H 0.72913 0.39182 0.21567 1.00000
  H6 H 0.27361 0.13581 0.78649 1.00000
  H7 H 0.23029 0.14648 0.21634 1.00000
  H8 H 0.76971 0.85352 0.78366 1.00000
  H9 H 0.22181 0.61884 0.20899 1.00000
  H10 H 0.77819 0.38116 0.79101 1.00000
  Os1 Os 0.01557 0.27808 0.01444 1.00000
  Os2 Os 0.98443 0.72192 0.98556 1.00000
  Os3 Os 0.35996 0.41744 0.86789 1.00000
  Os4 Os 0.64004 0.58256 0.13211 1.00000
  Os5 Os 0.34749 0.90219 0.85665 1.00000
  Os6 Os 0.65251 0.09781 0.14335 1.00000
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