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ZnNi5(PbSe4)2

Alexandria ALEX

Alex-ID: agm010306728 · Space group: P1 (#1)

Basic Information

Formula
ZnNi5(PbSe4)2
Alex-ID
agm010306728
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
367.24
ų
Cell a
5.7587
Å
Cell b
6.8667
Å
Cell c
10.6407
Å
α angle
87.98
°
β angle
105.47
°
γ angle
114.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNi5(PbSe4)2
Zn
1.00 · 6.3%
Ni
5.00 · 31.3%
Pb
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
-0.2596
eV/atom
Corrected total energy
-69.6926
eV
Raw total energy
-69.6926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0341
eV
DOS at Fermi level
11.3271
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C5D8_51_spg1

Decomposition

Ni3Se2 Ni3Se4 ZnSe PbSe

Computed at

2024-07-11 06:21:48.067173

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: agm010306728).

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 agm010306728
data_agm010306728
_cell_length_a     5.75866
_cell_length_b     6.86673
_cell_length_c     10.64066
_cell_angle_alpha  87.97896
_cell_angle_beta   105.46776
_cell_angle_gamma  114.63279
_cell_volume       367.23596
_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 0.12341 0.87091 0.37762 1.00000
  Ni1 Ni 0.62697 0.38558 0.87223 1.00000
  Ni2 Ni 0.37314 0.63061 0.12006 1.00000
  Ni3 Ni 0.87507 0.11657 0.63094 1.00000
  Ni4 Ni 0.00890 0.00785 0.99643 1.00000
  Ni5 Ni 0.49037 0.49139 0.50333 1.00000
  Pb1 Pb 0.73148 0.25238 0.24108 1.00000
  Pb2 Pb 0.27359 0.74884 0.75826 1.00000
  Se1 Se 0.02941 0.68127 0.96608 1.00000
  Se2 Se 0.56019 0.18795 0.47263 1.00000
  Se3 Se 0.31451 0.37259 0.67718 1.00000
  Se4 Se 0.80921 0.89778 0.16798 1.00000
  Se5 Se 0.25175 0.58571 0.31708 1.00000
  Se6 Se 0.76784 0.12866 0.82512 1.00000
  Se7 Se 0.38162 0.33448 0.02305 1.00000
  Se8 Se 0.88253 0.80744 0.55094 1.00000
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