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Ac2La3Pb4

Alexandria ALEX

Alex-ID: agm005685185 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac2La3Pb4
Alex-ID
agm005685185
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
648.33
ų
Cell a
8.7226
Å
Cell b
8.9782
Å
Cell c
8.9130
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2La3Pb4
Ac
4.00 · 22.2%
La
6.00 · 33.3%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6247
eV/atom
Corrected total energy
-86.9097
eV
Raw total energy
-86.9097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Ac2La3Pb4

Computed at

2023-06-27 09:38:11.452127

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: agm005685185).

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 agm005685185
data_agm005685185
_cell_length_a     8.72260
_cell_length_b     8.97824
_cell_length_c     8.91304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.74858
_cell_volume       648.32660
_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 0.56081 0.19601 0.32004 1.00000
  Ac2 Ac 0.93919 0.80399 0.82004 1.00000
  Ac3 Ac 0.43919 0.80399 0.67996 1.00000
  Ac4 Ac 0.06081 0.19601 0.17996 1.00000
  La1 La 0.00000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.73406 0.24120 0.84005 1.00000
  La4 La 0.76594 0.75880 0.34005 1.00000
  La5 La 0.26594 0.75880 0.15995 1.00000
  La6 La 0.23406 0.24120 0.65995 1.00000
  Pb1 Pb 0.83233 0.08800 0.54012 1.00000
  Pb2 Pb 0.66767 0.91200 0.04012 1.00000
  Pb3 Pb 0.16767 0.91200 0.45988 1.00000
  Pb4 Pb 0.33233 0.08800 0.95988 1.00000
  Pb5 Pb 0.86660 0.49585 0.13614 1.00000
  Pb6 Pb 0.63340 0.50415 0.63614 1.00000
  Pb7 Pb 0.13340 0.50415 0.86386 1.00000
  Pb8 Pb 0.36660 0.49585 0.36386 1.00000
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