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CuH4Pb

Alexandria ALEX

Alex-ID: agm007358796 · Space group: C2/c (#15)

Basic Information

Formula
CuH4Pb
Alex-ID
agm007358796
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
177.23
ų
Cell a
6.3968
Å
Cell b
6.3968
Å
Cell c
4.9480
Å
α angle
83.42
°
β angle
96.58
°
γ angle
63.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH4Pb
Cu
2.00 · 16.7%
H
8.00 · 66.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2860
eV/atom
Formation energy
0.2471
eV/atom
Corrected total energy
-38.6896
eV
Raw total energy
-38.6896
eV

Electronic Structure

Indirect band gap
0.6618
eV
Direct band gap
0.7632
eV
DOS at Fermi level
-0.0786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

H6Pb Cu Pb

Computed at

2025-06-13 13:13:59

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: agm007358796).

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 agm007358796
data_agm007358796
_cell_length_a     6.39677
_cell_length_b     6.39677
_cell_length_c     4.94796
_cell_angle_alpha  83.41924
_cell_angle_beta   96.58076
_cell_angle_gamma  63.73202
_cell_volume       177.22694
_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 0.00312 0.00312 0.75000 1.00000
  Cu2 Cu 0.99688 0.99688 0.25000 1.00000
  H1 H 0.29654 0.65013 0.34540 1.00000
  H2 H 0.90311 0.89922 0.99358 1.00000
  H3 H 0.65013 0.29654 0.15460 1.00000
  H4 H 0.89922 0.90311 0.50642 1.00000
  H5 H 0.10078 0.09689 0.49358 1.00000
  H6 H 0.34987 0.70346 0.84540 1.00000
  H7 H 0.09689 0.10078 0.00642 1.00000
  H8 H 0.70346 0.34987 0.65460 1.00000
  Pb1 Pb 0.60775 0.60775 0.25000 1.00000
  Pb2 Pb 0.39225 0.39225 0.75000 1.00000
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