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Cu2H8Os3Se

Alexandria ALEX

Alex-ID: agm006818655 · Space group: P1 (#1)

Basic Information

Formula
Cu2H8Os3Se
Alex-ID
agm006818655
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
142.45
ų
Cell a
5.5201
Å
Cell b
5.5634
Å
Cell c
7.3522
Å
α angle
49.40
°
β angle
59.18
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H8Os3Se
Cu
2.00 · 14.3%
H
8.00 · 57.1%
Os
3.00 · 21.4%
Se
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2410
eV/atom
Formation energy
0.2038
eV/atom
Corrected total energy
-68.5649
eV
Raw total energy
-68.5649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0872
eV
DOS at Fermi level
4.5075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_593_spg1

Decomposition

Cu H3Se CuH4 Os

Computed at

2024-03-05 23:43:21.845132

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: agm006818655).

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 agm006818655
data_agm006818655
_cell_length_a     5.52008
_cell_length_b     5.56341
_cell_length_c     7.35220
_cell_angle_alpha  49.39839
_cell_angle_beta   59.18418
_cell_angle_gamma  60.11660
_cell_volume       142.44612
_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
  Cu1 Cu 0.89672 0.90378 0.26659 1.00000
  Cu2 Cu 0.63578 0.00610 0.64474 1.00000
  H1 H 0.76714 0.87453 0.06974 1.00000
  H2 H 0.65555 0.21359 0.75193 1.00000
  H3 H 0.53025 0.41115 0.37475 1.00000
  H4 H 0.79974 0.50885 0.98019 1.00000
  H5 H 0.27885 0.98115 0.92302 1.00000
  H6 H 0.56845 0.40403 0.90856 1.00000
  H7 H 0.15718 0.70955 0.95506 1.00000
  H8 H 0.26416 0.40492 0.81198 1.00000
  Os1 Os 0.88813 0.43957 0.20592 1.00000
  Os2 Os 0.41053 0.08602 0.03214 1.00000
  Os3 Os 0.39820 0.54436 0.11107 1.00000
  Se1 Se 0.25662 0.01974 0.44233 1.00000
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