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Ac2Y2Pb5

Alexandria ALEX

Alex-ID: agm009721083 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Y2Pb5
Alex-ID
agm009721083
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.02
ų
Cell a
6.6298
Å
Cell b
6.6298
Å
Cell c
10.5663
Å
α angle
73.47
°
β angle
73.47
°
γ angle
42.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Y2Pb5
Ac
2.00 · 22.2%
Y
2.00 · 22.2%
Pb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.4769
eV/atom
Corrected total energy
-43.9764
eV
Raw total energy
-43.9764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
3.8735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

Ac2Y3Pb4 Y5Pb4 AcPb3

Computed at

2024-04-06 14:59:18

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: agm009721083).

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 agm009721083
data_agm009721083
_cell_length_a     6.62978
_cell_length_b     6.62978
_cell_length_c     10.56626
_cell_angle_alpha  73.47385
_cell_angle_beta   73.47385
_cell_angle_gamma  42.00636
_cell_volume       296.02337
_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 0.71718 0.71718 0.82241 1.00000
  Ac2 Ac 0.28282 0.28282 0.17759 1.00000
  Y1 Y 0.05364 0.05364 0.64043 1.00000
  Y2 Y 0.94636 0.94636 0.35957 1.00000
  Pb1 Pb 0.58093 0.58093 0.16800 1.00000
  Pb2 Pb 0.41907 0.41907 0.83200 1.00000
  Pb3 Pb 0.65880 0.65880 0.43200 1.00000
  Pb4 Pb 0.34120 0.34120 0.56800 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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