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La4Pr4Nd3

Alexandria ALEX

Alex-ID: agm005697282 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
La4Pr4Nd3
Alex-ID
agm005697282
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
409.08
ų
Cell a
3.6764
Å
Cell b
9.7461
Å
Cell c
12.5491
Å
α angle
112.85
°
β angle
98.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr4Nd3
La
4.00 · 36.4%
Pr
4.00 · 36.4%
Nd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1269
eV/atom
Formation energy
0.1200
eV/atom
Corrected total energy
-51.8421
eV
Raw total energy
-51.8421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

La3Pr5 La3PrNd4 Pr

Computed at

2023-06-30 01:27:05.572593

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: agm005697282).

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 agm005697282
data_agm005697282
_cell_length_a     3.67636
_cell_length_b     9.74613
_cell_length_c     12.54912
_cell_angle_alpha  112.85005
_cell_angle_beta   98.42287
_cell_angle_gamma  90.00000
_cell_volume       409.08449
_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 0.64496 0.47448 0.28990 1.00000
  La2 La 0.35504 0.18459 0.71010 1.00000
  La3 La 0.35504 0.52552 0.71010 1.00000
  La4 La 0.64496 0.81541 0.28990 1.00000
  Pr1 Pr 0.73666 0.23668 0.47336 1.00000
  Pr2 Pr 0.26334 0.76332 0.52664 1.00000
  Pr3 Pr 0.50000 0.81156 1.00000 1.00000
  Pr4 Pr 0.50000 0.18844 0.00000 1.00000
  Nd1 Nd 0.89383 0.89383 0.78766 1.00000
  Nd2 Nd 0.10617 0.10617 0.21234 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
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