Navigation

HEAS Data Platform · Materials Science Database

La2Nd3Y

Alexandria ALEX

Alex-ID: agm020001507 · Space group: C2/m (#12)

Basic Information

Formula
La2Nd3Y
Alex-ID
agm020001507
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.83
ų
Cell a
9.7476
Å
Cell b
9.7476
Å
Cell c
10.4346
Å
α angle
57.75
°
β angle
122.25
°
γ angle
148.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd3Y
La
4.00 · 33.3%
Nd
6.00 · 50.0%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-61.0252
eV
Raw total energy
-61.0252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
20.7107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4742_spg15

Decomposition

La3Nd5 NdY2 LaY2

Computed at

2025-04-15 11:06:02

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: agm020001507).

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 agm020001507
data_agm020001507
_cell_length_a     9.74756
_cell_length_b     9.74756
_cell_length_c     10.43464
_cell_angle_alpha  57.74553
_cell_angle_beta   122.25447
_cell_angle_gamma  148.94480
_cell_volume       425.82628
_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 0.91694 0.08306 0.54321 1.00000
  La2 La 0.08306 0.91694 0.45679 1.00000
  La3 La 0.75078 0.24922 0.12655 1.00000
  La4 La 0.24922 0.75078 0.87345 1.00000
  Nd1 Nd 0.08211 0.91789 0.95960 1.00000
  Nd2 Nd 0.91789 0.08211 0.04040 1.00000
  Nd3 Nd 0.58370 0.41630 0.70945 1.00000
  Nd4 Nd 0.41630 0.58370 0.29055 1.00000
  Nd5 Nd 0.75125 0.24875 0.62489 1.00000
  Nd6 Nd 0.24875 0.75125 0.37511 1.00000
  Y1 Y 0.41730 0.58270 0.79373 1.00000
  Y2 Y 0.58270 0.41730 0.20627 1.00000
Get direct link