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La7PrNd2

Alexandria ALEX

Alex-ID: agm045684022 · Space group: P-1 (#2)

Basic Information

Formula
La7PrNd2
Alex-ID
agm045684022
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
363.18
ų
Cell a
6.4340
Å
Cell b
6.4463
Å
Cell c
9.8452
Å
α angle
102.79
°
β angle
109.03
°
γ angle
99.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La7PrNd2
La
7.00 · 70.0%
Pr
1.00 · 10.0%
Nd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
0.0121
eV/atom
Corrected total energy
-48.7001
eV
Raw total energy
-48.7001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
19.7186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_526_spg2

Decomposition

La5Pr La2Nd La2Pr

Computed at

2025-02-27 09:36:32

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: agm045684022).

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 agm045684022
data_agm045684022
_cell_length_a     6.43402
_cell_length_b     6.44628
_cell_length_c     9.84517
_cell_angle_alpha  102.79297
_cell_angle_beta   109.02578
_cell_angle_gamma  99.81020
_cell_volume       363.17991
_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 0.40036 0.49972 0.30010 1.00000
  La2 La 0.59964 0.50028 0.69990 1.00000
  La3 La 0.20073 0.99998 0.40019 1.00000
  La4 La 0.79927 0.00002 0.59981 1.00000
  La5 La 0.79916 0.49949 0.10010 1.00000
  La6 La 0.20084 0.50051 0.89990 1.00000
  La7 La 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.59997 0.99962 0.19904 1.00000
  Nd2 Nd 0.40003 0.00038 0.80096 1.00000
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