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Co2CuH6Os

Alexandria ALEX

Alex-ID: agm007249953 · Space group: P-1 (#2)

Basic Information

Formula
Co2CuH6Os
Alex-ID
agm007249953
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
75.69
ų
Cell a
4.1153
Å
Cell b
4.7132
Å
Cell c
4.8919
Å
α angle
93.89
°
β angle
113.65
°
γ angle
114.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2CuH6Os
Co
2.00 · 20.0%
Cu
1.00 · 10.0%
H
6.00 · 60.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1923
eV/atom
Formation energy
0.1636
eV/atom
Corrected total energy
-47.4392
eV
Raw total energy
-47.4392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
6.5613
Total magnetisation
2.0804
μB

Additional Information

Prototype ID

ABC2D6_763_spg2

Decomposition

CuH4 Os CoH

Computed at

2024-03-26 05:06:29.575932

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: agm007249953).

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 agm007249953
data_agm007249953
_cell_length_a     4.11533
_cell_length_b     4.71322
_cell_length_c     4.89187
_cell_angle_alpha  93.88507
_cell_angle_beta   113.65383
_cell_angle_gamma  114.75748
_cell_volume       75.68800
_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
  Co1 Co 0.73186 0.57705 0.89026 1.00000
  Co2 Co 0.26814 0.42295 0.10974 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  H1 H 0.25212 0.20410 0.78737 1.00000
  H2 H 0.22401 0.75842 0.18374 1.00000
  H3 H 0.48461 0.20987 0.31279 1.00000
  H4 H 0.51539 0.79013 0.68721 1.00000
  H5 H 0.77599 0.24158 0.81626 1.00000
  H6 H 0.74788 0.79590 0.21263 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
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