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La2Pr3Pb2

Alexandria ALEX

Alex-ID: agm003308656 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Pr3Pb2
Alex-ID
agm003308656
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.20
ų
Cell a
3.6414
Å
Cell b
8.4493
Å
Cell c
9.2439
Å
α angle
119.47
°
β angle
101.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr3Pb2
La
2.00 · 28.6%
Pr
3.00 · 42.9%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2153
eV/atom
Formation energy
-0.2045
eV/atom
Corrected total energy
-33.0549
eV
Raw total energy
-33.0549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4902
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B2C3_210_spg12

Decomposition

La4PrPb3 Pr5Pb3 Pr

Computed at

2022-02-04 14:10:58.452918

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: agm003308656).

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 agm003308656
data_agm003308656
_cell_length_a     3.64143
_cell_length_b     8.44925
_cell_length_c     9.24387
_cell_angle_alpha  119.46763
_cell_angle_beta   101.35951
_cell_angle_gamma  90.00000
_cell_volume       241.19681
_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 0.88222 0.73623 0.76444 1.00000
  La2 La 0.11778 0.26377 0.23556 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.21154 0.78002 0.42309 1.00000
  Pr3 Pr 0.78846 0.21998 0.57691 1.00000
  Pb1 Pb 0.57920 0.88813 0.15841 1.00000
  Pb2 Pb 0.42080 0.11187 0.84159 1.00000
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