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Ac3(LaPb2)2

Alexandria ALEX

Alex-ID: agm032174683 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac3(LaPb2)2
Alex-ID
agm032174683
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
662.52
ų
Cell a
8.7935
Å
Cell b
8.9841
Å
Cell c
9.0460
Å
α angle
90.00
°
β angle
112.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(LaPb2)2
Ac
6.00 · 33.3%
La
4.00 · 22.2%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-0.5967
eV/atom
Corrected total energy
-84.7668
eV
Raw total energy
-84.7668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0295
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C4_216_spg64

Decomposition

Ac5Pb4 Ac2La3Pb4

Computed at

2024-12-28 03:41:45

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: agm032174683).

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 agm032174683
data_agm032174683
_cell_length_a     8.79351
_cell_length_b     8.98413
_cell_length_c     9.04603
_cell_angle_alpha  90.00000
_cell_angle_beta   112.02044
_cell_angle_gamma  90.00000
_cell_volume       662.52144
_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 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.56200 0.81963 0.69523 1.00000
  Ac4 Ac 0.93800 0.31963 0.30477 1.00000
  Ac5 Ac 0.43800 0.18037 0.30477 1.00000
  Ac6 Ac 0.06200 0.68037 0.69523 1.00000
  La1 La 0.73120 0.33841 0.73950 1.00000
  La2 La 0.76880 0.83841 0.26050 1.00000
  La3 La 0.26880 0.66159 0.26050 1.00000
  La4 La 0.23120 0.16159 0.73950 1.00000
  Pb1 Pb 0.32771 0.45872 0.58207 1.00000
  Pb2 Pb 0.17229 0.95872 0.41793 1.00000
  Pb3 Pb 0.67229 0.54128 0.41793 1.00000
  Pb4 Pb 0.82771 0.04128 0.58207 1.00000
  Pb5 Pb 0.62904 0.13327 0.00401 1.00000
  Pb6 Pb 0.87096 0.63327 0.99599 1.00000
  Pb7 Pb 0.37096 0.86673 0.99599 1.00000
  Pb8 Pb 0.12904 0.36673 0.00401 1.00000
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