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La3(PrNd)2

Alexandria ALEX

Alex-ID: agm009446575 · Space group: C2/m (#12)

Basic Information

Formula
La3(PrNd)2
Alex-ID
agm009446575
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.75
ų
Cell a
8.3145
Å
Cell b
8.3145
Å
Cell c
9.0753
Å
α angle
68.41
°
β angle
111.59
°
γ angle
154.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PrNd)2
La
3.00 · 42.9%
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
0.0113
eV/atom
Corrected total energy
-33.8161
eV
Raw total energy
-33.8161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

LaPr La3PrNd4

Computed at

2025-04-18 06:44:28

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: agm009446575).

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 agm009446575
data_agm009446575
_cell_length_a     8.31453
_cell_length_b     8.31453
_cell_length_c     9.07529
_cell_angle_alpha  68.41289
_cell_angle_beta   111.58711
_cell_angle_gamma  154.21211
_cell_volume       252.75179
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.71472 0.28528 0.14323 1.00000
  La3 La 0.28528 0.71472 0.85677 1.00000
  Pr1 Pr 0.85784 0.14216 0.57084 1.00000
  Pr2 Pr 0.14216 0.85784 0.42916 1.00000
  Nd1 Nd 0.57118 0.42882 0.71349 1.00000
  Nd2 Nd 0.42882 0.57118 0.28651 1.00000
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