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La4PrNd2

Alexandria ALEX

Alex-ID: agm017213063 · Space group: C2/m (#12)

Basic Information

Formula
La4PrNd2
Alex-ID
agm017213063
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.25
ų
Cell a
8.9394
Å
Cell b
8.9394
Å
Cell c
9.1999
Å
α angle
61.53
°
β angle
118.47
°
γ angle
156.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4PrNd2
La
4.00 · 57.1%
Pr
1.00 · 14.3%
Nd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
0.0386
eV/atom
Corrected total energy
-33.7680
eV
Raw total energy
-33.7680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2900_spg2

Decomposition

La2Pr LaNd

Computed at

2025-06-24 01:58:12

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: agm017213063).

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 agm017213063
data_agm017213063
_cell_length_a     8.93938
_cell_length_b     8.93938
_cell_length_c     9.19987
_cell_angle_alpha  61.52537
_cell_angle_beta   118.47463
_cell_angle_gamma  156.67690
_cell_volume       254.25176
_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 0.06818 0.93182 0.42764 1.00000
  La2 La 0.93182 0.06818 0.57236 1.00000
  La3 La 0.64546 0.35454 0.85400 1.00000
  La4 La 0.35454 0.64546 0.14600 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.70804 0.29196 0.29194 1.00000
  Nd2 Nd 0.29196 0.70804 0.70806 1.00000
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