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La2PrPb3

Alexandria ALEX

Alex-ID: agm005664562 · Space group: Cmmm (#65)

Basic Information

Formula
La2PrPb3
Alex-ID
agm005664562
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
381.63
ų
Cell a
6.0208
Å
Cell b
9.5320
Å
Cell c
7.0083
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrPb3
La
4.00 · 33.3%
Pr
2.00 · 16.7%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0811
eV/atom
Formation energy
-0.5376
eV/atom
Corrected total energy
-57.9784
eV
Raw total energy
-57.9784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.3890
Total magnetisation
2.6385
μB

Additional Information

Prototype ID

AB2C3_393_spg65

Decomposition

La5Pb4 Pr3Pb4 LaPb

Computed at

2023-08-19 03:33:46.812840

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: agm005664562).

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 agm005664562
data_agm005664562
_cell_length_a     6.02082
_cell_length_b     9.53204
_cell_length_c     7.00833
_cell_angle_alpha  89.99914
_cell_angle_beta   89.99727
_cell_angle_gamma  71.58966
_cell_volume       381.62765
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.33424 0.33151 0.50000 1.00000
  La4 La 0.66576 0.66849 0.50000 1.00000
  Pr1 Pr 0.33296 0.33407 0.00000 1.00000
  Pr2 Pr 0.66704 0.66593 0.00000 1.00000
  Pb1 Pb 0.83257 0.33480 0.75599 1.00000
  Pb2 Pb 0.50001 0.00000 0.24358 1.00000
  Pb3 Pb 0.16743 0.66520 0.24401 1.00000
  Pb4 Pb 0.83263 0.33480 0.24401 1.00000
  Pb5 Pb 0.16737 0.66520 0.75599 1.00000
  Pb6 Pb 0.49999 0.00000 0.75642 1.00000
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