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Ba2Ac3Pb3O2

Alexandria ALEX

Alex-ID: agm004487607 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba2Ac3Pb3O2
Alex-ID
agm004487607
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
345.81
ų
Cell a
5.0406
Å
Cell b
5.0406
Å
Cell c
14.0695
Å
α angle
100.32
°
β angle
100.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ac3Pb3O2
Ba
2.00 · 20.0%
Ac
3.00 · 30.0%
Pb
3.00 · 30.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2048
eV/atom
Formation energy
-1.4437
eV/atom
Corrected total energy
-51.6489
eV
Raw total energy
-50.2443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5860
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

Ba2Ac3Pb4 Ac2PbO2 Ba2Pb

Computed at

2022-06-17 14:05:37.009994

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: agm004487607).

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 agm004487607
data_agm004487607
_cell_length_a     5.04059
_cell_length_b     5.04059
_cell_length_c     14.06951
_cell_angle_alpha  100.31918
_cell_angle_beta   100.31918
_cell_angle_gamma  90.00000
_cell_volume       345.81030
_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 0.75000 0.25000 0.50000 1.00000
  Ba2 Ba 0.25000 0.75000 0.50000 1.00000
  Ac1 Ac 0.87101 0.87100 0.74201 1.00000
  Ac2 Ac 0.50000 0.50000 0.00000 1.00000
  Ac3 Ac 0.12899 0.12900 0.25799 1.00000
  Pb1 Pb 0.63003 0.63003 0.26006 1.00000
  Pb2 Pb 0.36997 0.36997 0.73994 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.78613 0.78613 0.57226 1.00000
  O2 O 0.21387 0.21387 0.42774 1.00000
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