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La10Nd4Y

Alexandria ALEX

Alex-ID: agm005996411 · Space group: I4/m (#87)

Basic Information

Formula
La10Nd4Y
Alex-ID
agm005996411
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
536.68
ų
Cell a
10.5668
Å
Cell b
8.8715
Å
Cell c
8.8715
Å
α angle
69.23
°
β angle
53.45
°
γ angle
53.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La10Nd4Y
La
10.00 · 66.7%
Nd
4.00 · 26.7%
Y
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2593
eV/atom
Formation energy
0.2518
eV/atom
Corrected total energy
-71.0503
eV
Raw total energy
-71.0503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_62_spg87

Decomposition

La2Nd La5Nd LaY2

Computed at

2023-08-08 23:32:56.988446

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: agm005996411).

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 agm005996411
data_agm005996411
_cell_length_a     10.56679
_cell_length_b     8.87152
_cell_length_c     8.87152
_cell_angle_alpha  69.22654
_cell_angle_beta   53.44850
_cell_angle_gamma  53.44850
_cell_volume       536.68395
_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 0.25000 0.50000 0.50000 1.00000
  La2 La 0.54500 0.31594 0.91234 1.00000
  La3 La 0.13906 0.08766 0.31594 1.00000
  La4 La 0.54266 0.91234 0.68406 1.00000
  La5 La 0.77328 0.68406 0.08766 1.00000
  La6 La 0.45500 0.68406 0.08766 1.00000
  La7 La 0.75000 0.50000 0.50000 1.00000
  La8 La 0.22672 0.31594 0.91234 1.00000
  La9 La 0.45734 0.08766 0.31594 1.00000
  La10 La 0.86094 0.91234 0.68406 1.00000
  Nd1 Nd 0.32681 0.72567 0.62071 1.00000
  Nd2 Nd 0.94752 0.37929 0.72567 1.00000
  Nd3 Nd 0.05248 0.62071 0.27433 1.00000
  Nd4 Nd 0.67319 0.27433 0.37929 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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