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Ca2Y4Pb3O2

Alexandria ALEX

Alex-ID: agm004489280 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca2Y4Pb3O2
Alex-ID
agm004489280
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
285.81
ų
Cell a
4.7497
Å
Cell b
4.7497
Å
Cell c
13.1066
Å
α angle
100.44
°
β angle
100.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Y4Pb3O2
Ca
2.00 · 18.2%
Y
4.00 · 36.4%
Pb
3.00 · 27.3%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-1.5555
eV/atom
Corrected total energy
-68.0079
eV
Raw total energy
-66.6033
eV

Electronic Structure

Indirect band gap
0.0125
eV
Direct band gap
0.0594
eV
DOS at Fermi level
2.2180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

Y5Pb4 Ca3PbO Y5Pb3 Y2O3

Computed at

2022-06-18 04:46:42.364911

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: agm004489280).

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 agm004489280
data_agm004489280
_cell_length_a     4.74973
_cell_length_b     4.74973
_cell_length_c     13.10664
_cell_angle_alpha  100.43940
_cell_angle_beta   100.43940
_cell_angle_gamma  90.00000
_cell_volume       285.81192
_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
  Ca1 Ca 0.30470 0.30470 0.60941 1.00000
  Ca2 Ca 0.69530 0.69530 0.39059 1.00000
  Y1 Y 0.41409 0.91409 0.82818 1.00000
  Y2 Y 0.91409 0.41409 0.82818 1.00000
  Y3 Y 0.08591 0.58591 0.17182 1.00000
  Y4 Y 0.58591 0.08591 0.17182 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.17448 0.17448 0.34896 1.00000
  Pb3 Pb 0.82552 0.82552 0.65104 1.00000
  O1 O 0.40483 0.40483 0.80967 1.00000
  O2 O 0.59517 0.59517 0.19033 1.00000
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