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Sr2Zn3Pb

Alexandria ALEX

Alex-ID: agm005697339 · Space group: Fmmm (#69)

Basic Information

Formula
Sr2Zn3Pb
Alex-ID
agm005697339
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
328.10
ų
Cell a
6.3341
Å
Cell b
6.3341
Å
Cell c
9.2446
Å
α angle
107.15
°
β angle
107.15
°
γ angle
98.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Zn3Pb
Sr
4.00 · 33.3%
Zn
6.00 · 50.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.3035
eV/atom
Corrected total energy
-25.4855
eV
Raw total energy
-25.4855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
6.9591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_194_spg69

Decomposition

Sr2Pb SrZn5 SrPb

Computed at

2023-08-25 11:30:05.395588

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: agm005697339).

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 agm005697339
data_agm005697339
_cell_length_a     6.33415
_cell_length_b     6.33415
_cell_length_c     9.24460
_cell_angle_alpha  107.15332
_cell_angle_beta   107.15332
_cell_angle_gamma  97.99647
_cell_volume       328.09594
_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
  Sr1 Sr 0.25000 0.75000 0.50000 1.00000
  Sr2 Sr 0.75750 0.75750 1.00000 1.00000
  Sr3 Sr 0.75000 0.25000 0.50000 1.00000
  Sr4 Sr 0.24250 0.24250 0.00000 1.00000
  Zn1 Zn 0.67945 0.16223 0.84168 1.00000
  Zn2 Zn 0.83777 0.32055 0.15832 1.00000
  Zn3 Zn 0.32055 0.83777 0.15832 1.00000
  Zn4 Zn 0.16223 0.67945 0.84168 1.00000
  Zn5 Zn 0.83974 0.83974 0.67947 1.00000
  Zn6 Zn 0.16026 0.16026 0.32053 1.00000
  Pb1 Pb 0.33525 0.33525 0.67050 1.00000
  Pb2 Pb 0.66475 0.66475 0.32950 1.00000
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