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La2Nd2Y3

Alexandria ALEX

Alex-ID: agm015793056 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Nd2Y3
Alex-ID
agm015793056
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
242.11
ų
Cell a
18.2394
Å
Cell b
18.2394
Å
Cell c
18.2394
Å
α angle
168.48
°
β angle
168.48
°
γ angle
16.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd2Y3
La
2.00 · 28.6%
Nd
2.00 · 28.6%
Y
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
0.0253
eV/atom
Corrected total energy
-38.6120
eV
Raw total energy
-38.6120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2085
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A2B2C3_318_spg71

Decomposition

La3Nd5 NdY2 LaY2

Computed at

2025-05-16 19:38:38

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: agm015793056).

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 agm015793056
data_agm015793056
_cell_length_a     18.23944
_cell_length_b     18.23944
_cell_length_c     18.23944
_cell_angle_alpha  168.47725
_cell_angle_beta   168.47725
_cell_angle_gamma  16.32334
_cell_volume       242.11211
_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 0.57191 0.57191 0.00000 1.00000
  La2 La 0.42809 0.42809 0.00000 1.00000
  Nd1 Nd 0.85524 0.85524 0.00000 1.00000
  Nd2 Nd 0.14476 0.14476 0.00000 1.00000
  Y1 Y 0.71571 0.71571 0.00000 1.00000
  Y2 Y 0.28429 0.28429 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
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