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La3Pr2NdY6

Alexandria ALEX

Alex-ID: agm004631111 · Space group: C2/m (#12)

Basic Information

Formula
La3Pr2NdY6
Alex-ID
agm004631111
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.12
ų
Cell a
6.3415
Å
Cell b
6.3415
Å
Cell c
11.9360
Å
α angle
95.07
°
β angle
95.07
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr2NdY6
La
3.00 · 25.0%
Pr
2.00 · 16.7%
Nd
1.00 · 8.3%
Y
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
0.0074
eV/atom
Corrected total energy
-67.8122
eV
Raw total energy
-67.8122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
14.3329
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Pr3NdY4 LaY2 La3Pr5 Pr3Nd3Y2

Computed at

2022-06-30 20:34:52.777165

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: agm004631111).

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 agm004631111
data_agm004631111
_cell_length_a     6.34147
_cell_length_b     6.34147
_cell_length_c     11.93597
_cell_angle_alpha  95.07475
_cell_angle_beta   95.07475
_cell_angle_gamma  120.00333
_cell_volume       409.11801
_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 0.16680 0.83320 0.50000 1.00000
  La2 La 0.83320 0.16680 0.50000 1.00000
  La3 La 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.33340 0.66660 0.00000 1.00000
  Pr2 Pr 0.66660 0.33340 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.91737 0.58423 0.75149 1.00000
  Y2 Y 0.74949 0.74949 0.24863 1.00000
  Y3 Y 0.08263 0.41577 0.24851 1.00000
  Y4 Y 0.58423 0.91737 0.75149 1.00000
  Y5 Y 0.25051 0.25051 0.75137 1.00000
  Y6 Y 0.41577 0.08263 0.24851 1.00000
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