Navigation

HEAS Data Platform · Materials Science Database

La3(NdY2)2

Alexandria ALEX

Alex-ID: agm027997654 · Space group: C2/m (#12)

Basic Information

Formula
La3(NdY2)2
Alex-ID
agm027997654
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.74
ų
Cell a
9.7362
Å
Cell b
9.7362
Å
Cell c
9.7652
Å
α angle
64.76
°
β angle
115.24
°
γ angle
158.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(NdY2)2
La
3.00 · 33.3%
Nd
2.00 · 22.2%
Y
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.0062
eV/atom
Corrected total energy
-50.2354
eV
Raw total energy
-50.2354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_559_spg12

Decomposition

La3Nd5 NdY2 LaY2

Computed at

2025-01-03 20:44:58

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: agm027997654).

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 agm027997654
data_agm027997654
_cell_length_a     9.73619
_cell_length_b     9.73619
_cell_length_c     9.76517
_cell_angle_alpha  64.76414
_cell_angle_beta   115.23586
_cell_angle_gamma  158.19514
_cell_volume       309.73802
_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 0.33392 0.66608 0.00002 1.00000
  La2 La 0.66608 0.33392 0.99998 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.85188 0.14812 0.33619 1.00000
  Nd2 Nd 0.14812 0.85188 0.66381 1.00000
  Y1 Y 0.81500 0.18500 0.66247 1.00000
  Y2 Y 0.18500 0.81500 0.33753 1.00000
  Y3 Y 0.51958 0.48042 0.33559 1.00000
  Y4 Y 0.48042 0.51958 0.66441 1.00000
Get direct link