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La5Pr2Nd

Alexandria ALEX

Alex-ID: agm017995279 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
La5Pr2Nd
Alex-ID
agm017995279
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,174.69
ų
Cell a
7.4848
Å
Cell b
12.0925
Å
Cell c
12.9786
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pr2Nd
La
20.00 · 62.5%
Pr
8.00 · 25.0%
Nd
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
0.0117
eV/atom
Corrected total energy
-155.5355
eV
Raw total energy
-155.5355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
47.5345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_967_spg55

Decomposition

La2Pr LaNd

Computed at

2025-03-05 05:41:27

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: agm017995279).

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 agm017995279
data_agm017995279
_cell_length_a     7.48480
_cell_length_b     12.09253
_cell_length_c     12.97859
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1174.69376
_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 0.74946 0.75004 0.16660 1.00000
  La2 La 0.74946 0.24996 0.83340 1.00000
  La3 La 0.25054 0.74996 0.66660 1.00000
  La4 La 0.25054 0.25004 0.33340 1.00000
  La5 La 0.25054 0.24996 0.83340 1.00000
  La6 La 0.25054 0.75004 0.16660 1.00000
  La7 La 0.74946 0.25004 0.33340 1.00000
  La8 La 0.74946 0.74996 0.66660 1.00000
  La9 La 0.50000 0.74973 0.41629 1.00000
  La10 La 0.50000 0.25027 0.58371 1.00000
  La11 La 0.50000 0.75027 0.91629 1.00000
  La12 La 0.50000 0.24973 0.08371 1.00000
  La13 La 0.00000 0.74980 0.41690 1.00000
  La14 La 0.00000 0.25020 0.58310 1.00000
  La15 La 0.00000 0.75020 0.91690 1.00000
  La16 La 0.00000 0.24980 0.08310 1.00000
  La17 La 0.74924 0.50000 0.50000 1.00000
  La18 La 0.25076 0.00000 0.00000 1.00000
  La19 La 0.25076 0.50000 0.50000 1.00000
  La20 La 0.74924 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.50010 0.24997 1.00000
  Pr2 Pr 0.00000 0.49990 0.75003 1.00000
  Pr3 Pr 0.00000 0.99990 0.74997 1.00000
  Pr4 Pr 0.00000 0.00010 0.25003 1.00000
  Pr5 Pr 0.74940 0.50000 0.00000 1.00000
  Pr6 Pr 0.25060 0.00000 0.50000 1.00000
  Pr7 Pr 0.25060 0.50000 0.00000 1.00000
  Pr8 Pr 0.74940 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 1.00000 0.25024 1.00000
  Nd2 Nd 0.50000 0.00000 0.74976 1.00000
  Nd3 Nd 0.50000 0.50000 0.75024 1.00000
  Nd4 Nd 0.50000 0.50000 0.24976 1.00000
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