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La8PrNd3

Alexandria ALEX

Alex-ID: agm017643500 · Space group: P1 (#1)

Basic Information

Formula
La8PrNd3
Alex-ID
agm017643500
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
435.43
ų
Cell a
6.4450
Å
Cell b
8.2707
Å
Cell c
9.1330
Å
α angle
111.43
°
β angle
90.21
°
γ angle
104.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8PrNd3
La
8.00 · 66.7%
Pr
1.00 · 8.3%
Nd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
0.0143
eV/atom
Corrected total energy
-58.3487
eV
Raw total energy
-58.3487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
24.2784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_677_spg8

Decomposition

La2Nd La2Pr

Computed at

2025-03-29 09:07:27

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: agm017643500).

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 agm017643500
data_agm017643500
_cell_length_a     6.44501
_cell_length_b     8.27069
_cell_length_c     9.13303
_cell_angle_alpha  111.42556
_cell_angle_beta   90.20811
_cell_angle_gamma  104.87542
_cell_volume       435.42724
_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 0.62524 0.12527 0.87213 1.00000
  La2 La 0.79165 0.62475 0.03982 1.00000
  La3 La 0.12543 0.62482 0.37216 1.00000
  La4 La 0.54211 0.37523 0.28916 1.00000
  La5 La 0.45794 0.62336 0.70518 1.00000
  La6 La 0.87438 0.37359 0.62214 1.00000
  La7 La 0.37590 0.87505 0.12328 1.00000
  La8 La 0.20906 0.37552 0.95596 1.00000
  Pr1 Pr 0.04066 0.87479 0.78904 1.00000
  Nd1 Nd 0.70925 0.87527 0.45551 1.00000
  Nd2 Nd 0.95968 0.12504 0.20655 1.00000
  Nd3 Nd 0.29042 0.12389 0.53874 1.00000
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