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La5Nd3Y4

Alexandria ALEX

Alex-ID: agm026648484 · Space group: P-1 (#2)

Basic Information

Formula
La5Nd3Y4
Alex-ID
agm026648484
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
420.52
ų
Cell a
6.4096
Å
Cell b
7.4109
Å
Cell c
9.1110
Å
α angle
101.77
°
β angle
96.85
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Nd3Y4
La
5.00 · 41.7%
Nd
3.00 · 25.0%
Y
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
0.0059
eV/atom
Corrected total energy
-64.7354
eV
Raw total energy
-64.7354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
19.2743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_168_spg2

Decomposition

LaNd LaY2

Computed at

2025-03-01 00:42:04

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: agm026648484).

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 agm026648484
data_agm026648484
_cell_length_a     6.40960
_cell_length_b     7.41091
_cell_length_c     9.11104
_cell_angle_alpha  101.76928
_cell_angle_beta   96.84780
_cell_angle_gamma  90.03308
_cell_volume       420.52426
_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 0.89041 0.58377 0.83449 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.99820 0.24890 0.50182 1.00000
  La4 La 0.00180 0.75110 0.49818 1.00000
  La5 La 0.10959 0.41623 0.16551 1.00000
  Nd1 Nd 0.38861 0.83429 0.83571 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.61139 0.16571 0.16429 1.00000
  Y1 Y 0.60973 0.66867 0.16558 1.00000
  Y2 Y 0.89041 0.08272 0.83393 1.00000
  Y3 Y 0.10959 0.91728 0.16607 1.00000
  Y4 Y 0.39027 0.33133 0.83442 1.00000
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