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ZnCu2H8Pb

Alexandria ALEX

Alex-ID: agm007445074 · Space group: P-3 (#147)

Basic Information

Formula
ZnCu2H8Pb
Alex-ID
agm007445074
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
119.73
ų
Cell a
4.5930
Å
Cell b
4.5930
Å
Cell c
6.5538
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCu2H8Pb
Zn
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.3710
eV/atom
Formation energy
0.3265
eV/atom
Corrected total energy
-35.3057
eV
Raw total energy
-35.3057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0788
eV
DOS at Fermi level
2.5148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_85_spg8

Decomposition

CuH4 Zn8Cu5 Cu H6Pb

Computed at

2024-08-14 07:54:13.414942

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: agm007445074).

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 agm007445074
data_agm007445074
_cell_length_a     4.59296
_cell_length_b     4.59296
_cell_length_c     6.55377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       119.73113
_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 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.66667 0.33333 0.31083 1.00000
  Cu2 Cu 0.33333 0.66667 0.68917 1.00000
  H1 H 0.33333 0.66667 0.92867 1.00000
  H2 H 0.30455 0.31486 0.33215 1.00000
  H3 H 0.68514 0.98969 0.33215 1.00000
  H4 H 0.66667 0.33333 0.07133 1.00000
  H5 H 0.31486 0.01031 0.66785 1.00000
  H6 H 0.69545 0.68514 0.66785 1.00000
  H7 H 0.98969 0.30455 0.66785 1.00000
  H8 H 0.01031 0.69545 0.33215 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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