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La3Nd3Y4

Alexandria ALEX

Alex-ID: agm005685316 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
La3Nd3Y4
Alex-ID
agm005685316
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
356.10
ų
Cell a
3.6739
Å
Cell b
9.8452
Å
Cell c
9.8452
Å
α angle
90.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd3Y4
La
3.00 · 30.0%
Nd
3.00 · 30.0%
Y
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
0.0944
eV/atom
Corrected total energy
-54.0075
eV
Raw total energy
-54.0075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
11.3694
Total magnetisation
0.4951
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

La3Nd5 NdY2 LaY2

Computed at

2023-06-29 09:14:57.483718

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: agm005685316).

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 agm005685316
data_agm005685316
_cell_length_a     3.67386
_cell_length_b     9.84521
_cell_length_c     9.84520
_cell_angle_alpha  90.02834
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.10024
_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 0.00000 0.50196 0.00067 1.00000
  La2 La 0.00000 0.99933 0.49804 1.00000
  La3 La 0.50000 0.17546 0.82454 1.00000
  Nd1 Nd 0.50000 0.82473 0.17527 1.00000
  Nd2 Nd 0.50000 0.32564 0.32489 1.00000
  Nd3 Nd 0.50000 0.67511 0.67436 1.00000
  Y1 Y 0.00000 0.62199 0.37801 1.00000
  Y2 Y 0.00000 0.37948 0.62052 1.00000
  Y3 Y 0.00000 0.87610 0.87979 1.00000
  Y4 Y 0.00000 0.12021 0.12390 1.00000
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