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Zn2H7Pb

Alexandria ALEX

Alex-ID: agm006201982 · Space group: P1 (#1)

Basic Information

Formula
Zn2H7Pb
Alex-ID
agm006201982
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.05
ų
Cell a
7.0291
Å
Cell b
7.1373
Å
Cell c
4.9064
Å
α angle
133.79
°
β angle
47.59
°
γ angle
111.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2H7Pb
Pb
1.00 · 10.0%
H
7.00 · 70.0%
Zn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1923
eV/atom
Formation energy
0.1498
eV/atom
Corrected total energy
-27.4449
eV
Raw total energy
-27.4449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_927_spg1

Decomposition

H6Pb ZnH2 Pb

Computed at

2023-12-29 01:49:23

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: agm006201982).

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 agm006201982
data_agm006201982
_cell_length_a     7.02908
_cell_length_b     7.13734
_cell_length_c     4.90645
_cell_angle_alpha  133.78520
_cell_angle_beta   47.58678
_cell_angle_gamma  111.75743
_cell_volume       129.05346
_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
  Pb1 Pb 0.09814 0.52337 0.01784 1.00000
  H1 H 0.17538 0.90498 0.24038 1.00000
  H2 H 0.72396 0.62367 0.68810 1.00000
  H3 H 0.62209 0.16941 0.03179 1.00000
  H4 H 0.89491 0.06110 0.17801 1.00000
  H5 H 0.42266 0.05506 0.66706 1.00000
  H6 H 0.66185 0.19608 0.16422 1.00000
  H7 H 0.77257 0.63353 0.18138 1.00000
  Zn1 Zn 0.15612 0.06515 0.12785 1.00000
  Zn2 Zn 0.70471 0.82505 0.17155 1.00000
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