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La2Pr3Nd

Alexandria ALEX

Alex-ID: agm040992128 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La2Pr3Nd
Alex-ID
agm040992128
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
218.69
ų
Cell a
8.3076
Å
Cell b
8.3076
Å
Cell c
5.2600
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr3Nd
La
2.00 · 33.3%
Pr
3.00 · 50.0%
Nd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
0.0180
eV/atom
Corrected total energy
-28.8709
eV
Raw total energy
-28.8709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.0345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_170_spg65

Decomposition

La3Pr5 La3PrNd4 Pr

Computed at

2025-04-15 06:05:49

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: agm040992128).

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 agm040992128
data_agm040992128
_cell_length_a     8.30756
_cell_length_b     8.30756
_cell_length_c     5.25998
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.95777
_cell_volume       218.68506
_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 0.33403 0.66597 0.50000 1.00000
  La2 La 0.66597 0.33403 0.50000 1.00000
  Pr1 Pr 0.83381 0.16619 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.16619 0.83381 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
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