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La7Pr2Nd

Alexandria ALEX

Alex-ID: agm044223164 · Space group: P-1 (#2)

Basic Information

Formula
La7Pr2Nd
Alex-ID
agm044223164
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
364.53
ų
Cell a
6.4410
Å
Cell b
7.4395
Å
Cell c
8.3261
Å
α angle
77.21
°
β angle
74.96
°
γ angle
73.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7Pr2Nd
La
7.00 · 70.0%
Pr
2.00 · 20.0%
Nd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
0.0114
eV/atom
Corrected total energy
-48.7187
eV
Raw total energy
-48.7187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
19.5327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_316_spg2

Decomposition

La5Pr La2Nd La2Pr

Computed at

2025-02-24 19:19:33

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: agm044223164).

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 agm044223164
data_agm044223164
_cell_length_a     6.44105
_cell_length_b     7.43948
_cell_length_c     8.32608
_cell_angle_alpha  77.20817
_cell_angle_beta   74.96340
_cell_angle_gamma  73.39269
_cell_volume       364.53180
_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 0.19954 0.29992 0.60054 1.00000
  La2 La 0.80046 0.70008 0.39946 1.00000
  La3 La 0.60019 0.39975 0.80033 1.00000
  La4 La 0.39981 0.60025 0.19967 1.00000
  La5 La 0.40032 0.09979 0.19941 1.00000
  La6 La 0.59968 0.90021 0.80059 1.00000
  La7 La 0.00000 0.50000 0.00000 1.00000
  Pr1 Pr 0.80064 0.20028 0.39893 1.00000
  Pr2 Pr 0.19936 0.79972 0.60107 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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