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Co3H9Os2

Alexandria ALEX

Alex-ID: agm006203166 · Space group: C2 (#5)

Basic Information

Formula
Co3H9Os2
Alex-ID
agm006203166
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
99.25
ų
Cell a
4.7627
Å
Cell b
4.7619
Å
Cell c
5.3533
Å
α angle
82.25
°
β angle
97.75
°
γ angle
124.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3H9Os2
Os
2.00 · 14.3%
Co
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1781
eV/atom
Formation energy
0.1602
eV/atom
Corrected total energy
-70.7459
eV
Raw total energy
-70.7459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
5.9323
Total magnetisation
2.1183
μB

Additional Information

Prototype ID

A2B3C9_1139_spg1

Decomposition

CoH H2 Os

Computed at

2024-02-06 17:43:35

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: agm006203166).

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 agm006203166
data_agm006203166
_cell_length_a     4.76272
_cell_length_b     4.76195
_cell_length_c     5.35325
_cell_angle_alpha  82.24906
_cell_angle_beta   97.75461
_cell_angle_gamma  124.19325
_cell_volume       99.24764
_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 0.27163 0.67720 0.88779 1.00000
  Os2 Os 0.67717 0.27167 0.11253 1.00000
  Co1 Co 0.21704 0.73343 0.38130 1.00000
  Co2 Co 0.95645 0.95658 0.00030 1.00000
  Co3 Co 0.73341 0.21705 0.61884 1.00000
  H1 H 0.85468 0.69045 0.25988 1.00000
  H2 H 0.97908 0.29395 0.34582 1.00000
  H3 H 0.52949 0.82389 0.19601 1.00000
  H4 H 0.29375 0.97864 0.65420 1.00000
  H5 H 0.69059 0.85484 0.74063 1.00000
  H6 H 0.44302 0.19780 0.36621 1.00000
  H7 H 0.19781 0.44355 0.63367 1.00000
  H8 H 0.82413 0.52961 0.80437 1.00000
  H9 H 0.33173 0.33135 0.99844 1.00000
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