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La6Pr2Pb

Alexandria ALEX

Alex-ID: agm005682941 · Space group: Ibam (#72)

Basic Information

Formula
La6Pr2Pb
Alex-ID
agm005682941
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
633.52
ų
Cell a
11.6419
Å
Cell b
6.6629
Å
Cell c
11.6419
Å
α angle
106.64
°
β angle
47.62
°
γ angle
106.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pr2Pb
La
12.00 · 66.7%
Pr
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-0.0960
eV/atom
Corrected total energy
-87.4094
eV
Raw total energy
-87.4094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
23.3204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1975_spg15

Decomposition

LaPr La2Pr La3Pb

Computed at

2023-07-08 12:30:50.010929

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: agm005682941).

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 agm005682941
data_agm005682941
_cell_length_a     11.64188
_cell_length_b     6.66286
_cell_length_c     11.64185
_cell_angle_alpha  106.63941
_cell_angle_beta   47.61733
_cell_angle_gamma  106.63928
_cell_volume       633.52425
_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 0.35106 0.56465 0.49447 1.00000
  La2 La 0.50552 0.93535 0.64894 1.00000
  La3 La 0.64894 0.43535 0.50553 1.00000
  La4 La 0.49448 0.06465 0.35106 1.00000
  La5 La 0.08254 0.08265 0.58302 1.00000
  La6 La 0.41698 0.41736 0.91746 1.00000
  La7 La 0.91746 0.91735 0.41698 1.00000
  La8 La 0.58302 0.58264 0.08254 1.00000
  La9 La 0.14942 0.72025 0.00512 1.00000
  La10 La 0.99488 0.77975 0.85058 1.00000
  La11 La 0.85058 0.27975 0.99488 1.00000
  La12 La 0.00512 0.22025 0.14942 1.00000
  Pr1 Pr 0.17426 0.59679 0.32597 1.00000
  Pr2 Pr 0.67403 0.90321 0.82574 1.00000
  Pr3 Pr 0.82574 0.40321 0.67403 1.00000
  Pr4 Pr 0.32597 0.09679 0.17426 1.00000
  Pb1 Pb 0.75033 0.74999 0.24967 1.00000
  Pb2 Pb 0.24967 0.25001 0.75033 1.00000
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