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BaZnPbO4

Alexandria ALEX

Alex-ID: agm005050367 · Space group: Imma (#74)

Basic Information

Formula
BaZnPbO4
Alex-ID
agm005050367
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
228.01
ų
Cell a
7.6798
Å
Cell b
6.6791
Å
Cell c
7.2973
Å
α angle
123.11
°
β angle
90.00
°
γ angle
125.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZnPbO4
Ba
2.00 · 14.3%
Zn
2.00 · 14.3%
Pb
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1541
eV/atom
Formation energy
-1.8638
eV/atom
Corrected total energy
-79.5776
eV
Raw total energy
-73.9593
eV

Electronic Structure

Indirect band gap
0.7713
eV
Direct band gap
0.7713
eV
DOS at Fermi level
-0.1861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_590_spg74

Decomposition

BaPbO3 ZnO

Computed at

2022-07-16 11:11:04.803394

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: agm005050367).

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 agm005050367
data_agm005050367
_cell_length_a     7.67980
_cell_length_b     6.67915
_cell_length_c     7.29731
_cell_angle_alpha  123.11188
_cell_angle_beta   90.00000
_cell_angle_gamma  125.09323
_cell_volume       228.01184
_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 0.90690 0.81380 0.15690 1.00000
  Ba2 Ba 0.09310 0.18620 0.84310 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  Pb2 Pb 0.50000 0.00000 0.00000 1.00000
  O1 O 0.75843 0.51686 0.70520 1.00000
  O2 O 0.31913 0.01250 0.25625 1.00000
  O3 O 0.69337 0.01250 0.25625 1.00000
  O4 O 0.75843 0.51686 0.31166 1.00000
  O5 O 0.24157 0.48314 0.68834 1.00000
  O6 O 0.68087 0.98750 0.74375 1.00000
  O7 O 0.30663 0.98750 0.74375 1.00000
  O8 O 0.24157 0.48314 0.29480 1.00000
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