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La5PrPb6

Alexandria ALEX

Alex-ID: agm006116717 · Space group: Cmmm (#65)

Basic Information

Formula
La5PrPb6
Alex-ID
agm006116717
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
376.79
ų
Cell a
5.1631
Å
Cell b
9.3446
Å
Cell c
8.1970
Å
α angle
90.00
°
β angle
72.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5PrPb6
Pr
1.00 · 8.3%
Pb
6.00 · 50.0%
La
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.5790
eV/atom
Corrected total energy
-58.6187
eV
Raw total energy
-58.6187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.3383
Total magnetisation
0.0395
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

La5Pb4 Pr3Pb4 LaPb

Computed at

2023-09-18 11:16:24.118386

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: agm006116717).

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 agm006116717
data_agm006116717
_cell_length_a     5.16315
_cell_length_b     9.34458
_cell_length_c     8.19705
_cell_angle_alpha  89.99953
_cell_angle_beta   72.31342
_cell_angle_gamma  89.99966
_cell_volume       376.79300
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.83443 0.75079 0.33166 1.00000
  Pb2 Pb 0.83442 0.24921 0.33167 1.00000
  Pb3 Pb 0.50002 0.24954 0.99999 1.00000
  Pb4 Pb 0.49998 0.75046 0.00001 1.00000
  Pb5 Pb 0.16558 0.75079 0.66833 1.00000
  Pb6 Pb 0.16557 0.24921 0.66834 1.00000
  La1 La 0.66700 0.50001 0.66562 1.00000
  La2 La 0.33367 0.00001 0.33300 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.66633 0.99999 0.66700 1.00000
  La5 La 0.33300 0.49999 0.33438 1.00000
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