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Cu2H7Os2Pb

Alexandria ALEX

Alex-ID: agm006493166 · Space group: Cm (#8)

Basic Information

Formula
Cu2H7Os2Pb
Alex-ID
agm006493166
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
126.38
ų
Cell a
3.1112
Å
Cell b
5.9416
Å
Cell c
7.4461
Å
α angle
109.67
°
β angle
102.04
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H7Os2Pb
Cu
2.00 · 16.7%
H
7.00 · 58.3%
Os
2.00 · 16.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2119
eV/atom
Formation energy
0.1803
eV/atom
Corrected total energy
-55.0026
eV
Raw total energy
-55.0026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_526_spg8

Decomposition

Cu H6Pb CuH4 Os

Computed at

2024-02-29 00:33:11.709419

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: agm006493166).

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 agm006493166
data_agm006493166
_cell_length_a     3.11117
_cell_length_b     5.94160
_cell_length_c     7.44615
_cell_angle_alpha  109.66732
_cell_angle_beta   102.03932
_cell_angle_gamma  90.10028
_cell_volume       126.37636
_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 0.86896 0.81361 0.51403 1.00000
  Cu2 Cu 0.40773 0.48332 0.59180 1.00000
  H1 H 0.97516 0.03014 0.73520 1.00000
  H2 H 0.30941 0.84507 0.39537 1.00000
  H3 H 0.71669 0.41197 0.21149 1.00000
  H4 H 0.28129 0.35272 0.34067 1.00000
  H5 H 0.90150 0.30465 0.58079 1.00000
  H6 H 0.53190 0.20910 0.84375 1.00000
  H7 H 0.13110 0.26040 0.04230 1.00000
  Os1 Os 0.02305 0.33114 0.82522 1.00000
  Os2 Os 0.22543 0.55134 0.22817 1.00000
  Pb1 Pb 0.61201 0.79298 0.99973 1.00000
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