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La4Nd4Y3

Alexandria ALEX

Alex-ID: agm003380481 · Space group: Immm (#71)

Basic Information

Formula
La4Nd4Y3
Alex-ID
agm003380481
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
383.91
ų
Cell a
3.6059
Å
Cell b
5.8304
Å
Cell c
18.5799
Å
α angle
80.97
°
β angle
84.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Nd4Y3
La
4.00 · 36.4%
Nd
4.00 · 36.4%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
0.0461
eV/atom
Corrected total energy
-57.6818
eV
Raw total energy
-57.6818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

La3Nd5 LaNd LaY2

Computed at

2022-02-09 08:27:36.790554

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: agm003380481).

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 agm003380481
data_agm003380481
_cell_length_a     3.60585
_cell_length_b     5.83039
_cell_length_c     18.57993
_cell_angle_alpha  80.96834
_cell_angle_beta   84.43518
_cell_angle_gamma  90.00309
_cell_volume       383.90840
_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 0.59233 0.09300 0.81545 1.00000
  La2 La 0.27017 0.27003 0.45955 1.00000
  La3 La 0.72980 0.72999 0.54046 1.00000
  La4 La 0.40770 0.90702 0.18458 1.00000
  Nd1 Nd 0.54470 0.54557 0.91055 1.00000
  Nd2 Nd 0.45539 0.45449 0.08939 1.00000
  Nd3 Nd 0.31755 0.81746 0.36456 1.00000
  Nd4 Nd 0.68244 0.18254 0.63546 1.00000
  Y1 Y 0.13640 0.63682 0.72770 1.00000
  Y2 Y 0.86362 0.36320 0.27231 1.00000
  Y3 Y 0.00005 0.00003 0.99998 1.00000
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