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LaPr5Pb4

Alexandria ALEX

Alex-ID: agm003658024 · Space group: C2/m (#12)

Basic Information

Formula
LaPr5Pb4
Alex-ID
agm003658024
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.13
ų
Cell a
5.6403
Å
Cell b
7.4339
Å
Cell c
11.6368
Å
α angle
129.90
°
β angle
104.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr5Pb4
La
1.00 · 10.0%
Pr
5.00 · 50.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1557
eV/atom
Formation energy
-0.4091
eV/atom
Corrected total energy
-47.7719
eV
Raw total energy
-47.7719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
6.8948
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB4C5_166_spg12

Decomposition

Pr4Pb3 Pr5Pb3 La4Pb3

Computed at

2022-04-06 18:43:53.222639

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: agm003658024).

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 agm003658024
data_agm003658024
_cell_length_a     5.64034
_cell_length_b     7.43392
_cell_length_c     11.63684
_cell_angle_alpha  129.90459
_cell_angle_beta   104.02518
_cell_angle_gamma  90.00000
_cell_volume       355.12835
_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 0.00000 0.00000 1.00000
  Pr1 Pr 0.83346 0.67485 0.66692 1.00000
  Pr2 Pr 0.83356 0.15691 0.66713 1.00000
  Pr3 Pr 0.16644 0.84309 0.33287 1.00000
  Pr4 Pr 0.50000 0.50000 0.00000 1.00000
  Pr5 Pr 0.16654 0.32515 0.33308 1.00000
  Pb1 Pb 0.32360 0.89808 0.64721 1.00000
  Pb2 Pb 0.99090 0.72942 0.98179 1.00000
  Pb3 Pb 0.67640 0.10192 0.35279 1.00000
  Pb4 Pb 0.00910 0.27058 0.01821 1.00000
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