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H9Os2C3

Alexandria ALEX

Alex-ID: agm006193733 · Space group: P1 (#1)

Basic Information

Formula
H9Os2C3
Alex-ID
agm006193733
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
195.71
ų
Cell a
8.8010
Å
Cell b
5.8195
Å
Cell c
12.4838
Å
α angle
34.42
°
β angle
129.05
°
γ angle
146.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H9Os2C3
Os
2.00 · 14.3%
C
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.7094
eV/atom
Formation energy
0.4075
eV/atom
Corrected total energy
-73.5843
eV
Raw total energy
-73.5843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1363_spg1

Decomposition

C Os H4C

Computed at

2024-02-01 21:22:20

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: agm006193733).

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 agm006193733
data_agm006193733
_cell_length_a     8.80099
_cell_length_b     5.81951
_cell_length_c     12.48379
_cell_angle_alpha  34.42204
_cell_angle_beta   129.04927
_cell_angle_gamma  146.55005
_cell_volume       195.71090
_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
  Os1 Os 0.22461 0.48710 0.88057 1.00000
  Os2 Os 0.64363 0.40804 0.09064 1.00000
  C1 C 0.59648 0.82311 0.31608 1.00000
  C2 C 0.99933 0.13539 0.04186 1.00000
  C3 C 0.57453 0.16861 0.79526 1.00000
  H1 H 0.53277 0.34259 0.18863 1.00000
  H2 H 0.86101 0.80730 0.91683 1.00000
  H3 H 0.55811 0.29662 0.96624 1.00000
  H4 H 0.14167 0.81363 0.67632 1.00000
  H5 H 0.78148 0.61450 0.72476 1.00000
  H6 H 0.58926 0.49216 0.46456 1.00000
  H7 H 0.15729 0.32129 0.78359 1.00000
  H8 H 0.04310 0.24717 0.10344 1.00000
  H9 H 0.29673 0.04249 0.05122 1.00000
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