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La3Nd2Y

Alexandria ALEX

Alex-ID: agm024798142 · Space group: Cmcm (#63)

Basic Information

Formula
La3Nd2Y
Alex-ID
agm024798142
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
426.87
ų
Cell a
9.8231
Å
Cell b
9.8231
Å
Cell c
11.9251
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd2Y
La
6.00 · 50.0%
Nd
4.00 · 33.3%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.0011
eV/atom
Corrected total energy
-61.5939
eV
Raw total energy
-61.5939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
16.6303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_230_spg63

Decomposition

La2Nd LaNd LaY2

Computed at

2025-02-26 06:46:16

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: agm024798142).

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 agm024798142
data_agm024798142
_cell_length_a     9.82306
_cell_length_b     9.82306
_cell_length_c     11.92508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.22463
_cell_volume       426.86648
_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 0.33438 0.66562 0.49834 1.00000
  La2 La 0.66562 0.33438 0.50166 1.00000
  La3 La 0.66562 0.33438 0.99834 1.00000
  La4 La 0.33438 0.66562 0.00166 1.00000
  La5 La 0.88931 0.11069 0.75000 1.00000
  La6 La 0.11069 0.88931 0.25000 1.00000
  Nd1 Nd 0.22058 0.77942 0.75000 1.00000
  Nd2 Nd 0.77942 0.22058 0.25000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.55575 0.44425 0.75000 1.00000
  Y2 Y 0.44425 0.55575 0.25000 1.00000
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