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La2PmPr5Nd

Alexandria ALEX

Alex-ID: agm005164477 · Space group: I4/mcm (#140)

Basic Information

Formula
La2PmPr5Nd
Alex-ID
agm005164477
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
650.30
ų
Cell a
8.8665
Å
Cell b
8.8665
Å
Cell c
10.3795
Å
α angle
115.28
°
β angle
115.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PmPr5Nd
La
4.00 · 22.2%
Pm
2.00 · 11.1%
Pr
10.00 · 55.6%
Nd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2362
eV/atom
Formation energy
0.2316
eV/atom
Corrected total energy
-82.4257
eV
Raw total energy
-82.4257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.3959
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

La3Pr5 La3PrNd4 Pm2Pr Pr

Computed at

2023-01-08 00:06:45.207728

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: agm005164477).

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 agm005164477
data_agm005164477
_cell_length_a     8.86646
_cell_length_b     8.86646
_cell_length_c     10.37946
_cell_angle_alpha  115.28465
_cell_angle_beta   115.28465
_cell_angle_gamma  90.00000
_cell_volume       650.29584
_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 0.11993 0.38007 0.00000 1.00000
  La2 La 0.61993 0.11993 0.00000 1.00000
  La3 La 0.38007 0.88007 1.00000 1.00000
  La4 La 0.88007 0.61993 0.00000 1.00000
  Pm1 Pm 0.25000 0.25000 0.50000 1.00000
  Pm2 Pm 0.75000 0.75000 0.50000 1.00000
  Pr1 Pr 0.92854 0.42854 0.28436 1.00000
  Pr2 Pr 0.64419 0.14419 0.71564 1.00000
  Pr3 Pr 0.07146 0.57146 0.71564 1.00000
  Pr4 Pr 0.14419 0.07146 0.71564 1.00000
  Pr5 Pr 0.57146 0.64419 0.71564 1.00000
  Pr6 Pr 0.85581 0.92854 0.28436 1.00000
  Pr7 Pr 0.42854 0.35581 0.28436 1.00000
  Pr8 Pr 0.35581 0.85581 0.28436 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.25000 0.75000 0.50000 1.00000
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
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