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CuH6Pb

Alexandria ALEX

Alex-ID: agm006646237 · Space group: P-1 (#2)

Basic Information

Formula
CuH6Pb
Alex-ID
agm006646237
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
132.03
ų
Cell a
4.3735
Å
Cell b
4.2759
Å
Cell c
7.4912
Å
α angle
107.80
°
β angle
95.93
°
γ angle
82.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH6Pb
Cu
1.00 · 12.5%
H
6.00 · 75.0%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2880
eV/atom
Formation energy
0.2443
eV/atom
Corrected total energy
-25.3527
eV
Raw total energy
-25.3527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1122_spg2

Decomposition

H6Pb Cu

Computed at

2025-06-25 23:54:25

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: agm006646237).

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 agm006646237
data_agm006646237
_cell_length_a     4.37349
_cell_length_b     4.27590
_cell_length_c     7.49118
_cell_angle_alpha  107.79928
_cell_angle_beta   95.92559
_cell_angle_gamma  82.85674
_cell_volume       132.03283
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.97866 0.55997 0.54639 1.00000
  H2 H 0.71027 0.86801 0.86744 1.00000
  H3 H 0.06640 0.20300 0.86762 1.00000
  H4 H 0.28973 0.13199 0.13256 1.00000
  H5 H 0.02134 0.44003 0.45361 1.00000
  H6 H 0.93360 0.79700 0.13238 1.00000
  Pb1 Pb 0.50000 0.50000 0.00000 1.00000
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