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La3(YPb2)2

Alexandria ALEX

Alex-ID: agm032107531 · Space group: P2_1/c (#14)

Basic Information

Formula
La3(YPb2)2
Alex-ID
agm032107531
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
583.76
ų
Cell a
8.4313
Å
Cell b
8.6311
Å
Cell c
8.6341
Å
α angle
90.00
°
β angle
111.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(YPb2)2
La
6.00 · 33.3%
Y
4.00 · 22.2%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.6230
eV/atom
Corrected total energy
-96.2978
eV
Raw total energy
-96.2978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_216_spg64

Decomposition

La5Pb4 La2Y3Pb4

Computed at

2025-01-03 20:43:03

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: agm032107531).

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 agm032107531
data_agm032107531
_cell_length_a     8.43130
_cell_length_b     8.63106
_cell_length_c     8.63412
_cell_angle_alpha  90.00000
_cell_angle_beta   111.70667
_cell_angle_gamma  90.00000
_cell_volume       583.75951
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.43817 0.81912 0.80554 1.00000
  La4 La 0.06183 0.31912 0.19446 1.00000
  La5 La 0.56183 0.18088 0.19446 1.00000
  La6 La 0.93817 0.68088 0.80554 1.00000
  Y1 Y 0.26256 0.33831 0.75473 1.00000
  Y2 Y 0.23744 0.83831 0.24527 1.00000
  Y3 Y 0.73744 0.66169 0.24527 1.00000
  Y4 Y 0.76256 0.16169 0.75473 1.00000
  Pb1 Pb 0.66918 0.45644 0.92069 1.00000
  Pb2 Pb 0.83082 0.95644 0.07931 1.00000
  Pb3 Pb 0.33082 0.54356 0.07931 1.00000
  Pb4 Pb 0.16918 0.04356 0.92069 1.00000
  Pb5 Pb 0.36634 0.13556 0.49379 1.00000
  Pb6 Pb 0.13366 0.63556 0.50621 1.00000
  Pb7 Pb 0.63366 0.86444 0.50621 1.00000
  Pb8 Pb 0.86634 0.36444 0.49379 1.00000
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