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La5(PmNd)2

Alexandria ALEX

Alex-ID: agm008674589 · Space group: C2/m (#12)

Basic Information

Formula
La5(PmNd)2
Alex-ID
agm008674589
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.68
ų
Cell a
8.2765
Å
Cell b
8.2765
Å
Cell c
8.2809
Å
α angle
72.47
°
β angle
72.47
°
γ angle
37.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(PmNd)2
La
5.00 · 55.6%
Pm
2.00 · 22.2%
Nd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-43.5414
eV
Raw total energy
-43.5414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.5682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_977_spg12

Decomposition

LaPm La2Nd LaNd

Computed at

2024-05-04 10:43:52.396724

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: agm008674589).

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 agm008674589
data_agm008674589
_cell_length_a     8.27652
_cell_length_b     8.27652
_cell_length_c     8.28091
_cell_angle_alpha  72.46504
_cell_angle_beta   72.46504
_cell_angle_gamma  36.99816
_cell_volume       323.67794
_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 0.33316 0.33316 0.50116 1.00000
  La2 La 0.66684 0.66684 0.49884 1.00000
  La3 La 0.22210 0.22210 0.16573 1.00000
  La4 La 0.77790 0.77790 0.83427 1.00000
  La5 La 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.44496 0.44496 0.83632 1.00000
  Pm2 Pm 0.55504 0.55504 0.16368 1.00000
  Nd1 Nd 0.10983 0.10983 0.83364 1.00000
  Nd2 Nd 0.89017 0.89017 0.16636 1.00000
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