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ZnH5Pb

Alexandria ALEX

Alex-ID: agm007354908 · Space group: C2/c (#15)

Basic Information

Formula
ZnH5Pb
Alex-ID
agm007354908
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
194.07
ų
Cell a
9.5534
Å
Cell b
9.5534
Å
Cell c
4.2153
Å
α angle
78.63
°
β angle
78.63
°
γ angle
141.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnH5Pb
Zn
2.00 · 14.3%
H
10.00 · 71.4%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2550
eV/atom
Formation energy
0.2122
eV/atom
Corrected total energy
-39.3999
eV
Raw total energy
-39.3999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
1.5241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_2114_spg15

Decomposition

H6Pb ZnH2 Pb

Computed at

2024-02-09 03:57:14

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: agm007354908).

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 agm007354908
data_agm007354908
_cell_length_a     9.55337
_cell_length_b     9.55337
_cell_length_c     4.21532
_cell_angle_alpha  78.62694
_cell_angle_beta   78.62694
_cell_angle_gamma  141.18843
_cell_volume       194.06567
_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
  Zn1 Zn 0.02961 0.97039 0.75000 1.00000
  Zn2 Zn 0.97039 0.02961 0.25000 1.00000
  H1 H 0.14243 0.24136 0.79256 1.00000
  H2 H 0.18130 0.83374 0.15352 1.00000
  H3 H 0.33123 0.66877 0.25000 1.00000
  H4 H 0.16626 0.81870 0.34648 1.00000
  H5 H 0.24136 0.14243 0.29256 1.00000
  H6 H 0.75864 0.85757 0.70744 1.00000
  H7 H 0.83374 0.18130 0.65352 1.00000
  H8 H 0.66877 0.33123 0.75000 1.00000
  H9 H 0.81870 0.16626 0.84648 1.00000
  H10 H 0.85757 0.75864 0.20744 1.00000
  Pb1 Pb 0.30035 0.69965 0.75000 1.00000
  Pb2 Pb 0.69965 0.30035 0.25000 1.00000
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