Navigation

HEAS Data Platform · Materials Science Database

As2H7Os

Alexandria ALEX

Alex-ID: agm006201889 · Space group: C2/m (#12)

Basic Information

Formula
As2H7Os
Alex-ID
agm006201889
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
100.01
ų
Cell a
6.2906
Å
Cell b
6.2902
Å
Cell c
6.0500
Å
α angle
46.70
°
β angle
46.80
°
γ angle
37.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2H7Os
H
7.00 · 70.0%
As
2.00 · 20.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2873
eV/atom
Formation energy
0.1937
eV/atom
Corrected total energy
-41.2701
eV
Raw total energy
-41.2701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_618_spg71

Decomposition

AsH9 Os As2Os

Computed at

2023-10-16 12:32:46

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: agm006201889).

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 agm006201889
data_agm006201889
_cell_length_a     6.29059
_cell_length_b     6.29022
_cell_length_c     6.04996
_cell_angle_alpha  46.70143
_cell_angle_beta   46.80212
_cell_angle_gamma  37.20294
_cell_volume       100.00839
_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
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.16489 0.68387 0.32051 1.00000
  H3 H 0.68701 0.16279 0.32057 1.00000
  H4 H 0.31299 0.83721 0.67943 1.00000
  H5 H 0.79493 0.79426 0.26908 1.00000
  H6 H 0.20507 0.20574 0.73092 1.00000
  H7 H 0.83511 0.31613 0.67949 1.00000
  As1 As 0.60926 0.60916 0.08178 1.00000
  As2 As 0.39074 0.39084 0.91822 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
Get direct link