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Cu3H9Os2

Alexandria ALEX

Alex-ID: agm006192553 · Space group: P-3m1 (#164)

Basic Information

Formula
Cu3H9Os2
Alex-ID
agm006192553
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
103.98
ų
Cell a
4.2723
Å
Cell b
4.2723
Å
Cell c
6.5779
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3H9Os2
Os
2.00 · 14.3%
Cu
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2865
eV/atom
Formation energy
0.2674
eV/atom
Corrected total energy
-60.3539
eV
Raw total energy
-60.3539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_196_spg12

Decomposition

Cu CuH4 Os

Computed at

2024-02-01 21:36:18

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: agm006192553).

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 agm006192553
data_agm006192553
_cell_length_a     4.27226
_cell_length_b     4.27226
_cell_length_c     6.57789
_cell_angle_alpha  90.00006
_cell_angle_beta   89.99994
_cell_angle_gamma  119.99996
_cell_volume       103.97573
_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 0.33333 0.66667 0.80422 1.00000
  Os2 Os 0.66667 0.33333 0.19578 1.00000
  Cu1 Cu 0.33333 0.66667 0.38856 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.66667 0.33333 0.61144 1.00000
  H1 H 0.84599 0.69199 0.34785 1.00000
  H2 H 0.84599 0.15401 0.34785 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.15401 0.84599 0.65215 1.00000
  H5 H 0.69199 0.84599 0.65215 1.00000
  H6 H 0.30801 0.15401 0.34785 1.00000
  H7 H 0.15401 0.30801 0.65215 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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