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La2Ag3Pb

Alexandria ALEX

Alex-ID: agm003412840 · Space group: Fmmm (#69)

Basic Information

Formula
La2Ag3Pb
Alex-ID
agm003412840
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
317.02
ų
Cell a
6.1940
Å
Cell b
6.1940
Å
Cell c
9.9155
Å
α angle
113.47
°
β angle
113.47
°
γ angle
74.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ag3Pb
La
4.00 · 33.3%
Ag
6.00 · 50.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.3509
eV/atom
Corrected total energy
-48.4449
eV
Raw total energy
-48.4449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
9.2852
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

LaAgPb LaAg2

Computed at

2022-02-12 13:05:46.455803

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: agm003412840).

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 agm003412840
data_agm003412840
_cell_length_a     6.19401
_cell_length_b     6.19401
_cell_length_c     9.91548
_cell_angle_alpha  113.46600
_cell_angle_beta   113.46600
_cell_angle_gamma  74.04350
_cell_volume       317.01924
_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 0.75000 0.25000 0.50000 1.00000
  La2 La 0.76471 0.23529 0.00000 1.00000
  La3 La 0.25000 0.75000 0.50000 1.00000
  La4 La 0.23529 0.76471 0.00000 1.00000
  Ag1 Ag 0.83600 0.83600 0.16324 1.00000
  Ag2 Ag 0.67276 0.67276 0.83676 1.00000
  Ag3 Ag 0.16400 0.16400 0.83676 1.00000
  Ag4 Ag 0.32724 0.32724 0.16324 1.00000
  Ag5 Ag 0.16486 0.16486 0.32971 1.00000
  Ag6 Ag 0.83514 0.83514 0.67029 1.00000
  Pb1 Pb 0.66429 0.66429 0.32858 1.00000
  Pb2 Pb 0.33571 0.33571 0.67142 1.00000
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