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La4Ag2Pb

Alexandria ALEX

Alex-ID: agm006010761 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La4Ag2Pb
Alex-ID
agm006010761
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.58
ų
Cell a
5.4277
Å
Cell b
5.4277
Å
Cell c
9.1594
Å
α angle
72.76
°
β angle
72.76
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Ag2Pb
Pb
1.00 · 14.3%
Ag
2.00 · 28.6%
La
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
-0.2368
eV/atom
Corrected total energy
-30.7781
eV
Raw total energy
-30.7781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
8.6548
Total magnetisation
1.5327
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

La5Pb3 La3Pb LaAg

Computed at

2023-08-27 16:20:39

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: agm006010761).

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 agm006010761
data_agm006010761
_cell_length_a     5.42771
_cell_length_b     5.42771
_cell_length_c     9.15935
_cell_angle_alpha  72.76478
_cell_angle_beta   72.76478
_cell_angle_gamma  60.00004
_cell_volume       219.58126
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.74242 0.74242 0.77273 1.00000
  Ag2 Ag 0.25758 0.25758 0.22727 1.00000
  La1 La 0.86763 0.86763 0.39710 1.00000
  La2 La 0.13237 0.13237 0.60290 1.00000
  La3 La 0.61352 0.61352 0.15945 1.00000
  La4 La 0.38648 0.38648 0.84055 1.00000
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