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Zn2SbPb4

Alexandria ALEX

Alex-ID: agm096325142 · Space group: Pm (#6)

Basic Information

Formula
Zn2SbPb4
Alex-ID
agm096325142
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
203.36
ų
Cell a
4.3805
Å
Cell b
4.2429
Å
Cell c
11.3025
Å
α angle
75.48
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2SbPb4
Zn
2.00 · 28.6%
Sb
1.00 · 14.3%
Pb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1356
eV/atom
Formation energy
0.1284
eV/atom
Corrected total energy
-20.6130
eV
Raw total energy
-20.6130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6189_spg47

Decomposition

Zn ZnSb Pb

Computed at

2025-04-11 15:51:35

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: agm096325142).

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 agm096325142
data_agm096325142
_cell_length_a     4.38051
_cell_length_b     4.24291
_cell_length_c     11.30247
_cell_angle_alpha  75.47693
_cell_angle_beta   90.00462
_cell_angle_gamma  90.01237
_cell_volume       203.35666
_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 0.00114 0.93996 0.11222 1.00000
  Zn2 Zn 0.49965 0.19237 0.45680 1.00000
  Sb1 Sb 0.99975 0.53983 0.96124 1.00000
  Pb1 Pb 0.50049 0.39614 0.18533 1.00000
  Pb2 Pb 0.99951 0.12708 0.63758 1.00000
  Pb3 Pb 0.99987 0.75791 0.38612 1.00000
  Pb4 Pb 0.49959 0.54670 0.76071 1.00000
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