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H7OsC2

Alexandria ALEX

Alex-ID: agm006201415 · Space group: Pm (#6)

Basic Information

Formula
H7OsC2
Alex-ID
agm006201415
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
106.48
ų
Cell a
2.7222
Å
Cell b
6.2904
Å
Cell c
8.1003
Å
α angle
129.85
°
β angle
90.57
°
γ angle
89.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H7OsC2
H
7.00 · 70.0%
C
2.00 · 20.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.5407
eV/atom
Formation energy
0.2120
eV/atom
Corrected total energy
-50.2361
eV
Raw total energy
-50.2361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_674_spg2

Decomposition

C Os H4C

Computed at

2023-10-26 23:10:56

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: agm006201415).

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 agm006201415
data_agm006201415
_cell_length_a     2.72220
_cell_length_b     6.29044
_cell_length_c     8.10028
_cell_angle_alpha  129.84893
_cell_angle_beta   90.57016
_cell_angle_gamma  89.43697
_cell_volume       106.48458
_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 0.42142 0.88273 0.20200 1.00000
  H2 H 0.43198 0.91847 0.82225 1.00000
  H3 H 0.41898 0.47020 0.80439 1.00000
  H4 H 0.90707 0.38146 0.44052 1.00000
  H5 H 0.42890 0.67600 0.28658 1.00000
  H6 H 0.92450 0.38793 0.35142 1.00000
  H7 H 0.92144 0.16833 0.64060 1.00000
  C1 C 0.42874 0.12274 0.86565 1.00000
  C2 C 0.42494 0.67418 0.15076 1.00000
  Os1 Os 0.92441 0.37534 0.90399 1.00000
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