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Cu3H6Pb

Alexandria ALEX

Alex-ID: agm006507902 · Space group: R3 (#146)

Basic Information

Formula
Cu3H6Pb
Alex-ID
agm006507902
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
100.57
ų
Cell a
6.2784
Å
Cell b
6.2784
Å
Cell c
6.2784
Å
α angle
42.08
°
β angle
42.08
°
γ angle
42.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3H6Pb
Cu
3.00 · 30.0%
H
6.00 · 60.0%
Pb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2564
eV/atom
Formation energy
0.2214
eV/atom
Corrected total energy
-33.4127
eV
Raw total energy
-33.4127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_7_spg12

Decomposition

H6Pb Cu

Computed at

2024-10-21 23:24:54.293234

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: agm006507902).

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 agm006507902
data_agm006507902
_cell_length_a     6.27838
_cell_length_b     6.27838
_cell_length_c     6.27838
_cell_angle_alpha  42.08187
_cell_angle_beta   42.08187
_cell_angle_gamma  42.08187
_cell_volume       100.56693
_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 0.34263 0.34263 0.34263 1.00000
  Cu2 Cu 0.66495 0.66495 0.66495 1.00000
  Cu3 Cu 0.07025 0.07025 0.07025 1.00000
  H1 H 0.33294 0.95340 0.54923 1.00000
  H2 H 0.07680 0.43657 0.70847 1.00000
  H3 H 0.43657 0.70847 0.07680 1.00000
  H4 H 0.54923 0.33294 0.95340 1.00000
  H5 H 0.95340 0.54923 0.33294 1.00000
  H6 H 0.70847 0.07680 0.43657 1.00000
  Pb1 Pb 0.85938 0.85938 0.85938 1.00000
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