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LaPr2Nd3

Alexandria ALEX

Alex-ID: agm034123720 · Space group: C2/m (#12)

Basic Information

Formula
LaPr2Nd3
Alex-ID
agm034123720
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
430.84
ų
Cell a
8.2667
Å
Cell b
8.2667
Å
Cell c
10.4902
Å
α angle
90.02
°
β angle
89.98
°
γ angle
143.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2Nd3
La
2.00 · 16.7%
Pr
4.00 · 33.3%
Nd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
0.0160
eV/atom
Corrected total energy
-57.4328
eV
Raw total energy
-57.4328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
20.4958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1135_spg12

Decomposition

PrNd2 La3PrNd4 Pr

Computed at

2025-04-15 06:36:42

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: agm034123720).

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 agm034123720
data_agm034123720
_cell_length_a     8.26668
_cell_length_b     8.26668
_cell_length_c     10.49023
_cell_angle_alpha  90.02031
_cell_angle_beta   89.97969
_cell_angle_gamma  143.05908
_cell_volume       430.83893
_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 0.41668 0.58332 0.87534 1.00000
  La2 La 0.58332 0.41668 0.12466 1.00000
  Pr1 Pr 0.91599 0.08401 0.62473 1.00000
  Pr2 Pr 0.08401 0.91599 0.37527 1.00000
  Pr3 Pr 0.58380 0.41620 0.62504 1.00000
  Pr4 Pr 0.41620 0.58380 0.37496 1.00000
  Nd1 Nd 0.08412 0.91588 0.87476 1.00000
  Nd2 Nd 0.91588 0.08412 0.12524 1.00000
  Nd3 Nd 0.74930 0.25070 0.87492 1.00000
  Nd4 Nd 0.25070 0.74930 0.12508 1.00000
  Nd5 Nd 0.74984 0.25016 0.37506 1.00000
  Nd6 Nd 0.25016 0.74984 0.62494 1.00000
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