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La3(PrNd)4

Alexandria ALEX

Alex-ID: agm005697273 · Space group: Immm (#71)

Basic Information

Formula
La3(PrNd)4
Alex-ID
agm005697273
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
408.76
ų
Cell a
3.6564
Å
Cell b
11.6605
Å
Cell c
11.3690
Å
α angle
120.85
°
β angle
99.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PrNd)4
La
3.00 · 27.3%
Pr
4.00 · 36.4%
Nd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1549
eV/atom
Formation energy
0.1494
eV/atom
Corrected total energy
-51.3642
eV
Raw total energy
-51.3642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

La3PrNd4 Pr

Computed at

2023-06-29 23:15:52.635657

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: agm005697273).

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 agm005697273
data_agm005697273
_cell_length_a     3.65637
_cell_length_b     11.66054
_cell_length_c     11.36896
_cell_angle_alpha  120.85216
_cell_angle_beta   99.25375
_cell_angle_gamma  90.00000
_cell_volume       408.76182
_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 0.89506 0.89506 0.79012 1.00000
  La2 La 0.10494 0.10494 0.20988 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.78263 0.28264 0.56528 1.00000
  Pr2 Pr 0.21737 0.71736 0.43472 1.00000
  Pr3 Pr 0.50000 0.78590 1.00000 1.00000
  Pr4 Pr 0.50000 0.21410 0.00000 1.00000
  Nd1 Nd 0.67083 0.42579 0.34164 1.00000
  Nd2 Nd 0.32917 0.08414 0.65836 1.00000
  Nd3 Nd 0.32917 0.57421 0.65836 1.00000
  Nd4 Nd 0.67083 0.91586 0.34164 1.00000
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