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Ac2Y2Pb2O

Alexandria ALEX

Alex-ID: agm023711468 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2Y2Pb2O
Alex-ID
agm023711468
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
206.36
ų
Cell a
9.6554
Å
Cell b
9.6554
Å
Cell c
9.6554
Å
α angle
151.36
°
β angle
151.36
°
γ angle
40.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Y2Pb2O
Ac
2.00 · 28.6%
Y
2.00 · 28.6%
Pb
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.3439
eV/atom
Corrected total energy
-42.9251
eV
Raw total energy
-42.2228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
3.9561
Total magnetisation
1.5802
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Ac5Pb3 Y5Pb3 Y2O3

Computed at

2025-04-18 20:52:21

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: agm023711468).

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 agm023711468
data_agm023711468
_cell_length_a     9.65538
_cell_length_b     9.65538
_cell_length_c     9.65538
_cell_angle_alpha  151.35958
_cell_angle_beta   151.35958
_cell_angle_gamma  40.94927
_cell_volume       206.35667
_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
  Ac1 Ac 0.17527 0.17527 0.00000 1.00000
  Ac2 Ac 0.82473 0.82473 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.37331 0.37331 0.00000 1.00000
  Pb2 Pb 0.62669 0.62669 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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