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La2Pr2Nd5

Alexandria ALEX

Alex-ID: agm009887482 · Space group: C2/m (#12)

Basic Information

Formula
La2Pr2Nd5
Alex-ID
agm009887482
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.33
ų
Cell a
8.3356
Å
Cell b
8.3356
Å
Cell c
11.1020
Å
α angle
77.29
°
β angle
77.29
°
γ angle
25.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr2Nd5
La
2.00 · 22.2%
Pr
2.00 · 22.2%
Nd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
0.0139
eV/atom
Corrected total energy
-43.1594
eV
Raw total energy
-43.1594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_487_spg12

Decomposition

PrNd2 La3PrNd4 Pr

Computed at

2024-04-22 14:47:59.387564

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: agm009887482).

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 agm009887482
data_agm009887482
_cell_length_a     8.33556
_cell_length_b     8.33556
_cell_length_c     11.10195
_cell_angle_alpha  77.28564
_cell_angle_beta   77.28564
_cell_angle_gamma  25.48382
_cell_volume       323.33170
_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 0.66660 0.66660 0.11099 1.00000
  La2 La 0.33340 0.33340 0.88901 1.00000
  Pr1 Pr 0.99934 0.99934 0.33424 1.00000
  Pr2 Pr 0.00066 0.00066 0.66576 1.00000
  Nd1 Nd 0.33356 0.33356 0.22277 1.00000
  Nd2 Nd 0.66644 0.66644 0.77723 1.00000
  Nd3 Nd 0.66711 0.66711 0.44475 1.00000
  Nd4 Nd 0.33289 0.33289 0.55525 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
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