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La2Pr8Nd3

Alexandria ALEX

Alex-ID: agm005607186 · Space group: C2/m (#12)

Basic Information

Formula
La2Pr8Nd3
Alex-ID
agm005607186
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
473.72
ų
Cell a
6.3206
Å
Cell b
12.0938
Å
Cell c
9.0604
Å
α angle
131.87
°
β angle
72.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr8Nd3
La
2.00 · 15.4%
Pr
8.00 · 61.5%
Nd
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1491
eV/atom
Formation energy
0.1460
eV/atom
Corrected total energy
-60.5453
eV
Raw total energy
-60.5453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

PrNd2 La3PrNd4 Pr

Computed at

2023-06-15 22:25:26.373333

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: agm005607186).

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 agm005607186
data_agm005607186
_cell_length_a     6.32056
_cell_length_b     12.09383
_cell_length_c     9.06045
_cell_angle_alpha  131.86648
_cell_angle_beta   72.87277
_cell_angle_gamma  89.99999
_cell_volume       473.72313
_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 0.64921 0.70955 0.41909 1.00000
  La2 La 0.35079 0.29045 0.58091 1.00000
  Pr1 Pr 0.78361 0.44194 0.88388 1.00000
  Pr2 Pr 0.21639 0.55806 0.11612 1.00000
  Pr3 Pr 0.04892 0.84675 0.69349 1.00000
  Pr4 Pr 0.95108 0.15325 0.30651 1.00000
  Pr5 Pr 0.32537 0.91626 0.34285 1.00000
  Pr6 Pr 0.32537 0.42658 0.34285 1.00000
  Pr7 Pr 0.67463 0.57342 0.65715 1.00000
  Pr8 Pr 0.67463 0.08374 0.65715 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.24203 1.00000 1.00000
  Nd3 Nd 1.00000 0.75797 0.00000 1.00000
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