Navigation

HEAS Data Platform · Materials Science Database

La4NdY10

Alexandria ALEX

Alex-ID: agm005996444 · Space group: I4/m (#87)

Basic Information

Formula
La4NdY10
Alex-ID
agm005996444
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
522.86
ų
Cell a
10.8050
Å
Cell b
8.8078
Å
Cell c
8.8078
Å
α angle
67.90
°
β angle
52.17
°
γ angle
52.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4NdY10
La
4.00 · 26.7%
Nd
1.00 · 6.7%
Y
10.00 · 66.7%

Energy & Stability

Energy above hull
0.3536
eV/atom
Formation energy
0.3406
eV/atom
Corrected total energy
-84.0044
eV
Raw total energy
-84.0044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.0898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_62_spg87

Decomposition

NdY2 LaY2

Computed at

2023-08-08 21:46:45.509734

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: agm005996444).

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 agm005996444
data_agm005996444
_cell_length_a     10.80496
_cell_length_b     8.80779
_cell_length_c     8.80779
_cell_angle_alpha  67.89973
_cell_angle_beta   52.16608
_cell_angle_gamma  52.16608
_cell_volume       522.85693
_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 0.33463 0.72952 0.60122 1.00000
  La2 La 0.93585 0.39878 0.72952 1.00000
  La3 La 0.06415 0.60122 0.27048 1.00000
  La4 La 0.66537 0.27048 0.39878 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.54364 0.32322 0.90832 1.00000
  Y3 Y 0.13314 0.09168 0.32322 1.00000
  Y4 Y 0.54804 0.90832 0.67678 1.00000
  Y5 Y 0.77518 0.67678 0.09168 1.00000
  Y6 Y 0.45636 0.67678 0.09168 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.22482 0.32322 0.90832 1.00000
  Y9 Y 0.45196 0.09168 0.32322 1.00000
  Y10 Y 0.86686 0.90832 0.67678 1.00000
Get direct link