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La3NdY2

Alexandria ALEX

Alex-ID: agm034742068 · Space group: C2/m (#12)

Basic Information

Formula
La3NdY2
Alex-ID
agm034742068
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
418.76
ų
Cell a
6.3907
Å
Cell b
6.3907
Å
Cell c
12.0370
Å
α angle
84.92
°
β angle
95.08
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3NdY2
La
6.00 · 50.0%
Nd
2.00 · 16.7%
Y
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
0.0066
eV/atom
Corrected total energy
-64.8819
eV
Raw total energy
-64.8819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
15.6256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

La2Nd LaY2

Computed at

2025-03-13 02:47:07

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: agm034742068).

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 agm034742068
data_agm034742068
_cell_length_a     6.39070
_cell_length_b     6.39070
_cell_length_c     12.03700
_cell_angle_alpha  84.92007
_cell_angle_beta   95.07993
_cell_angle_gamma  59.94319
_cell_volume       418.76072
_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 0.41701 0.91621 0.25211 1.00000
  La2 La 0.24969 0.75031 0.74776 1.00000
  La3 La 0.58299 0.08379 0.74789 1.00000
  La4 La 0.08379 0.58299 0.25211 1.00000
  La5 La 0.75031 0.24969 0.25224 1.00000
  La6 La 0.91621 0.41701 0.74789 1.00000
  Nd1 Nd 0.33316 0.33316 0.00000 1.00000
  Nd2 Nd 0.66684 0.66684 0.00000 1.00000
  Y1 Y 0.16642 0.16642 0.50000 1.00000
  Y2 Y 0.83358 0.83358 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
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