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Ba3(ZnPb)2

Alexandria ALEX

Alex-ID: agm009063575 · Space group: Immm (#71)

Basic Information

Formula
Ba3(ZnPb)2
Alex-ID
agm009063575
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
258.60
ų
Cell a
10.9151
Å
Cell b
10.9151
Å
Cell c
5.1452
Å
α angle
76.39
°
β angle
103.61
°
γ angle
154.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(ZnPb)2
Ba
3.00 · 42.9%
Zn
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.4060
eV/atom
Corrected total energy
-18.5836
eV
Raw total energy
-18.5836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1233
eV
DOS at Fermi level
5.9242
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3_33_spg71

Decomposition

Ba2Pb BaZn5 BaPb

Computed at

2025-04-19 22:04:40

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: agm009063575).

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 agm009063575
data_agm009063575
_cell_length_a     10.91515
_cell_length_b     10.91515
_cell_length_c     5.14519
_cell_angle_alpha  76.39408
_cell_angle_beta   103.60592
_cell_angle_gamma  154.23310
_cell_volume       258.60255
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.68133 0.31867 0.18104 1.00000
  Ba3 Ba 0.31867 0.68133 0.81896 1.00000
  Zn1 Zn 0.56200 0.43800 0.56170 1.00000
  Zn2 Zn 0.43800 0.56200 0.43830 1.00000
  Pb1 Pb 0.13528 0.86472 0.63485 1.00000
  Pb2 Pb 0.86472 0.13528 0.36515 1.00000
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