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LaCe(Pr2Nd)2

Alexandria ALEX

Alex-ID: agm095853237 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaCe(Pr2Nd)2
Alex-ID
agm095853237
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
282.41
ų
Cell a
5.2061
Å
Cell b
5.2061
Å
Cell c
10.4197
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe(Pr2Nd)2
La
1.00 · 12.5%
Ce
1.00 · 12.5%
Pr
4.00 · 50.0%
Nd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
0.0477
eV/atom
Corrected total energy
-39.1603
eV
Raw total energy
-39.1603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6498
Total magnetisation
0.8287
μB

Additional Information

Prototype ID

ABC2D4_903_spg6

Decomposition

La3PrNd4 Pr Ce PrNd2

Computed at

2025-07-01 23:28:36

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: agm095853237).

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 agm095853237
data_agm095853237
_cell_length_a     5.20610
_cell_length_b     5.20610
_cell_length_c     10.41968
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.40925
_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 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.50000 0.24447 1.00000
  Pr2 Pr 0.00000 0.50000 0.75553 1.00000
  Pr3 Pr 0.50000 0.00000 0.24447 1.00000
  Pr4 Pr 0.50000 0.00000 0.75553 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
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