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La2PmPrNd5

Alexandria ALEX

Alex-ID: agm005147292 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La2PmPrNd5
Alex-ID
agm005147292
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
641.58
ų
Cell a
8.8319
Å
Cell b
8.8319
Å
Cell c
10.3274
Å
α angle
115.32
°
β angle
115.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PmPrNd5
La
4.00 · 22.2%
Pm
2.00 · 11.1%
Pr
2.00 · 11.1%
Nd
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2360
eV/atom
Formation energy
0.2310
eV/atom
Corrected total energy
-82.3452
eV
Raw total energy
-82.3452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.5888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

La3PrNd4 Pm2Nd Nd PrNd2

Computed at

2023-01-24 19:06:52.309949

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: agm005147292).

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 agm005147292
data_agm005147292
_cell_length_a     8.83186
_cell_length_b     8.83186
_cell_length_c     10.32736
_cell_angle_alpha  115.31506
_cell_angle_beta   115.31506
_cell_angle_gamma  90.00000
_cell_volume       641.57854
_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 0.12003 0.37997 0.00000 1.00000
  La2 La 0.62003 0.12003 1.00000 1.00000
  La3 La 0.37997 0.87997 0.00000 1.00000
  La4 La 0.87997 0.62003 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 0.25000 0.75000 0.50000 1.00000
  Pr2 Pr 0.75000 0.25000 0.50000 1.00000
  Nd1 Nd 0.92875 0.42875 0.28318 1.00000
  Nd2 Nd 0.64556 0.14556 0.71682 1.00000
  Nd3 Nd 0.07125 0.57125 0.71682 1.00000
  Nd4 Nd 0.14556 0.07125 0.71682 1.00000
  Nd5 Nd 0.57125 0.64556 0.71682 1.00000
  Nd6 Nd 0.85444 0.92875 0.28318 1.00000
  Nd7 Nd 0.42875 0.35444 0.28318 1.00000
  Nd8 Nd 0.35444 0.85444 0.28318 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.00000 0.00000 0.00000 1.00000
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