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LaPr6Nd5

Alexandria ALEX

Alex-ID: agm006117540 · Space group: Immm (#71)

Basic Information

Formula
LaPr6Nd5
Alex-ID
agm006117540
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
431.55
ų
Cell a
6.1051
Å
Cell b
7.5323
Å
Cell c
10.5633
Å
α angle
110.90
°
β angle
106.81
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr6Nd5
Pr
6.00 · 50.0%
Nd
5.00 · 41.7%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
0.0979
eV/atom
Corrected total energy
-56.3183
eV
Raw total energy
-56.3183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
23.3478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

PrNd2 La3PrNd4 Pr

Computed at

2023-08-30 09:52:56.047911

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: agm006117540).

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 agm006117540
data_agm006117540
_cell_length_a     6.10512
_cell_length_b     7.53228
_cell_length_c     10.56327
_cell_angle_alpha  110.89629
_cell_angle_beta   106.80757
_cell_angle_gamma  89.97111
_cell_volume       431.55127
_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
  Pr1 Pr 0.82335 0.57355 0.64669 1.00000
  Pr2 Pr 0.82333 0.07313 0.64669 1.00000
  Pr3 Pr 0.49993 0.74950 0.00000 1.00000
  Pr4 Pr 0.50007 0.25050 1.00000 1.00000
  Pr5 Pr 0.17667 0.92687 0.35331 1.00000
  Pr6 Pr 0.17665 0.42645 0.35331 1.00000
  Nd1 Nd 0.65840 0.15840 0.31681 1.00000
  Nd2 Nd 0.34256 0.34256 0.68512 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.65744 0.65744 0.31488 1.00000
  Nd5 Nd 0.34160 0.84160 0.68319 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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