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As2H5Os2

Alexandria ALEX

Alex-ID: agm006439293 · Space group: Imma (#74)

Basic Information

Formula
As2H5Os2
Alex-ID
agm006439293
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
174.25
ų
Cell a
7.0066
Å
Cell b
7.0066
Å
Cell c
7.0066
Å
α angle
138.68
°
β angle
128.73
°
γ angle
67.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As2H5Os2
As
4.00 · 22.2%
H
10.00 · 55.6%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.5767
eV/atom
Formation energy
0.4812
eV/atom
Corrected total energy
-87.2524
eV
Raw total energy
-87.2524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1361_spg15

Decomposition

AsH9 Os As2Os

Computed at

2024-01-29 01:01:05.049470

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: agm006439293).

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 agm006439293
data_agm006439293
_cell_length_a     7.00662
_cell_length_b     7.00662
_cell_length_c     7.00662
_cell_angle_alpha  138.68150
_cell_angle_beta   128.72596
_cell_angle_gamma  67.87384
_cell_volume       174.25196
_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
  As1 As 0.79487 0.38054 0.41434 1.00000
  As2 As 0.20513 0.61946 0.58566 1.00000
  As3 As 0.46620 0.88054 0.58566 1.00000
  As4 As 0.53380 0.11946 0.41434 1.00000
  H1 H 0.24002 0.24002 0.50000 1.00000
  H2 H 0.75998 0.25998 0.00000 1.00000
  H3 H 0.24002 0.74002 0.00000 1.00000
  H4 H 0.75998 0.75998 0.50000 1.00000
  H5 H 0.01208 0.86366 0.14842 1.00000
  H6 H 0.98792 0.13634 0.85158 1.00000
  H7 H 0.21525 0.36366 0.85158 1.00000
  H8 H 0.78475 0.63634 0.14842 1.00000
  H9 H 0.50000 0.50000 0.50000 1.00000
  H10 H 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.00000 1.00000
  Os3 Os 0.69838 0.75000 0.94838 1.00000
  Os4 Os 0.30162 0.25000 0.05162 1.00000
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