Navigation

HEAS Data Platform · Materials Science Database

Ac3(YPb2)2

Alexandria ALEX

Alex-ID: agm005670053 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(YPb2)2
Alex-ID
agm005670053
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.78
ų
Cell a
5.1934
Å
Cell b
7.5201
Å
Cell c
9.2557
Å
α angle
76.41
°
β angle
73.71
°
γ angle
69.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(YPb2)2
Ac
3.00 · 33.3%
Y
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1336
eV/atom
Formation energy
-0.4680
eV/atom
Corrected total energy
-44.2966
eV
Raw total energy
-44.2966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_311_spg12

Decomposition

Ac5Pb4 Ac2Y3Pb4

Computed at

2023-06-29 07:02:55.475321

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: agm005670053).

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 agm005670053
data_agm005670053
_cell_length_a     5.19345
_cell_length_b     7.52011
_cell_length_c     9.25573
_cell_angle_alpha  76.41207
_cell_angle_beta   73.70678
_cell_angle_gamma  69.79964
_cell_volume       321.77876
_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 0.35470 0.58306 0.70755 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.64530 0.41694 0.29245 1.00000
  Y1 Y 0.34703 0.97245 0.33349 1.00000
  Y2 Y 0.65297 0.02755 0.66651 1.00000
  Pb1 Pb 0.32807 0.29785 0.04600 1.00000
  Pb2 Pb 0.67193 0.70215 0.95400 1.00000
  Pb3 Pb 0.07486 0.26338 0.58690 1.00000
  Pb4 Pb 0.92514 0.73662 0.41310 1.00000
Get direct link