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Cu4H8Pb

Alexandria ALEX

Alex-ID: agm007342973 · Space group: P1 (#1)

Basic Information

Formula
Cu4H8Pb
Alex-ID
agm007342973
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
139.63
ų
Cell a
4.9445
Å
Cell b
5.4749
Å
Cell c
6.8649
Å
α angle
95.81
°
β angle
112.04
°
γ angle
119.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4H8Pb
Cu
4.00 · 30.8%
H
8.00 · 61.5%
Pb
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2294
eV/atom
Formation energy
0.1979
eV/atom
Corrected total energy
-43.6939
eV
Raw total energy
-43.6939
eV

Electronic Structure

Indirect band gap
0.2617
eV
Direct band gap
0.8682
eV
DOS at Fermi level
0.5857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_84_spg12

Decomposition

CuH4 H6Pb Cu

Computed at

2024-10-14 14:39:03.139972

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: agm007342973).

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 agm007342973
data_agm007342973
_cell_length_a     4.94450
_cell_length_b     5.47491
_cell_length_c     6.86488
_cell_angle_alpha  95.80975
_cell_angle_beta   112.04091
_cell_angle_gamma  119.77878
_cell_volume       139.62928
_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 0.08039 0.91553 0.10008 1.00000
  Cu2 Cu 0.95940 0.41950 0.94332 1.00000
  Cu3 Cu 0.47683 0.43082 0.97201 1.00000
  Cu4 Cu 0.46425 0.90005 0.91049 1.00000
  H1 H 0.91482 0.57423 0.16182 1.00000
  H2 H 0.18701 0.50155 0.78485 1.00000
  H3 H 0.84688 0.03891 0.15980 1.00000
  H4 H 0.75409 0.60085 0.85734 1.00000
  H5 H 0.23014 0.04241 0.91958 1.00000
  H6 H 0.61338 0.05360 0.74901 1.00000
  H7 H 0.42029 0.11487 0.34865 1.00000
  H8 H 0.33948 0.47860 0.15996 1.00000
  Pb1 Pb 0.71304 0.92907 0.43308 1.00000
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