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La2PrNd3

Alexandria ALEX

Alex-ID: agm017339279 · Space group: C2/m (#12)

Basic Information

Formula
La2PrNd3
Alex-ID
agm017339279
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
433.85
ų
Cell a
9.8136
Å
Cell b
9.8136
Å
Cell c
10.5356
Å
α angle
57.52
°
β angle
122.48
°
γ angle
149.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PrNd3
La
4.00 · 33.3%
Pr
2.00 · 16.7%
Nd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-57.6538
eV
Raw total energy
-57.6538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
22.6892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4742_spg15

Decomposition

PrNd2 La3PrNd4 Pr

Computed at

2025-04-15 06:17:37

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: agm017339279).

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 agm017339279
data_agm017339279
_cell_length_a     9.81357
_cell_length_b     9.81357
_cell_length_c     10.53557
_cell_angle_alpha  57.52227
_cell_angle_beta   122.47773
_cell_angle_gamma  149.00642
_cell_volume       433.84663
_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 0.91725 0.08275 0.54225 1.00000
  La2 La 0.08275 0.91725 0.45775 1.00000
  La3 La 0.75059 0.24941 0.12585 1.00000
  La4 La 0.24941 0.75059 0.87415 1.00000
  Pr1 Pr 0.41670 0.58330 0.79232 1.00000
  Pr2 Pr 0.58330 0.41670 0.20768 1.00000
  Nd1 Nd 0.08295 0.91705 0.95826 1.00000
  Nd2 Nd 0.91705 0.08295 0.04174 1.00000
  Nd3 Nd 0.58346 0.41654 0.70894 1.00000
  Nd4 Nd 0.41654 0.58346 0.29106 1.00000
  Nd5 Nd 0.75052 0.24948 0.62497 1.00000
  Nd6 Nd 0.24948 0.75052 0.37503 1.00000
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