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La3(Ag2Pb)2

Alexandria ALEX

Alex-ID: agm005608464 · Space group: C2/m (#12)

Basic Information

Formula
La3(Ag2Pb)2
Alex-ID
agm005608464
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.67
ų
Cell a
4.8870
Å
Cell b
6.2627
Å
Cell c
9.4949
Å
α angle
112.82
°
β angle
90.00
°
γ angle
112.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(Ag2Pb)2
La
3.00 · 33.3%
Ag
4.00 · 44.4%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.3960
eV/atom
Corrected total energy
-37.1680
eV
Raw total energy
-37.1680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3448
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

LaAgPb LaAg2

Computed at

2023-06-26 16:56:27.658425

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: agm005608464).

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 agm005608464
data_agm005608464
_cell_length_a     4.88701
_cell_length_b     6.26273
_cell_length_c     9.49494
_cell_angle_alpha  112.82272
_cell_angle_beta   90.00004
_cell_angle_gamma  112.96480
_cell_volume       242.66917
_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
  La1 La 0.65621 0.31241 0.67582 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.34379 0.68759 0.32418 1.00000
  Ag1 Ag 0.71366 0.42732 0.04023 1.00000
  Ag2 Ag 0.28634 0.57268 0.95977 1.00000
  Ag3 Ag 0.91962 0.83924 0.57816 1.00000
  Ag4 Ag 0.08038 0.16076 0.42184 1.00000
  Pb1 Pb 0.62144 0.24288 0.28273 1.00000
  Pb2 Pb 0.37856 0.75712 0.71727 1.00000
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