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La4Nd2Y

Alexandria ALEX

Alex-ID: agm017609797 · Space group: I4/mmm (#139)

Basic Information

Formula
La4Nd2Y
Alex-ID
agm017609797
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
251.11
ų
Cell a
18.3552
Å
Cell b
18.3552
Å
Cell c
18.3552
Å
α angle
168.37
°
β angle
168.37
°
γ angle
16.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Nd2Y
La
4.00 · 57.1%
Nd
2.00 · 28.6%
Y
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
0.0213
eV/atom
Corrected total energy
-35.5687
eV
Raw total energy
-35.5687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5888
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_916_spg65

Decomposition

La2Nd LaNd LaY2

Computed at

2025-04-22 22:18:51

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: agm017609797).

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 agm017609797
data_agm017609797
_cell_length_a     18.35521
_cell_length_b     18.35521
_cell_length_c     18.35521
_cell_angle_alpha  168.37456
_cell_angle_beta   168.37456
_cell_angle_gamma  16.46930
_cell_volume       251.10777
_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 0.07032 0.07032 0.00000 1.00000
  La2 La 0.92968 0.92968 0.00000 1.00000
  La3 La 0.35811 0.35811 0.00000 1.00000
  La4 La 0.64189 0.64189 0.00000 1.00000
  Nd1 Nd 0.21500 0.21500 0.00000 1.00000
  Nd2 Nd 0.78500 0.78500 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
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