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La8(NdDy)3

Alexandria ALEX

Alex-ID: agm005691536 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
La8(NdDy)3
Alex-ID
agm005691536
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
496.72
ų
Cell a
5.7983
Å
Cell b
9.9564
Å
Cell c
9.9564
Å
α angle
102.51
°
β angle
73.07
°
γ angle
73.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8(NdDy)3
La
8.00 · 57.1%
Nd
3.00 · 21.4%
Dy
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0961
eV/atom
Formation energy
0.0899
eV/atom
Corrected total energy
-66.2898
eV
Raw total energy
-66.2898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
19.6718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

La2Nd La5Nd LaDy4

Computed at

2023-06-29 10:13:01.195992

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: agm005691536).

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 agm005691536
data_agm005691536
_cell_length_a     5.79833
_cell_length_b     9.95645
_cell_length_c     9.95645
_cell_angle_alpha  102.50717
_cell_angle_beta   73.07116
_cell_angle_gamma  73.07116
_cell_volume       496.72301
_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 0.65881 0.11575 0.56663 1.00000
  La2 La 0.34119 0.88425 0.43337 1.00000
  La3 La 0.65881 0.56663 0.11575 1.00000
  La4 La 0.34119 0.43337 0.88425 1.00000
  La5 La 0.83686 0.76823 0.55805 1.00000
  La6 La 0.16314 0.23177 0.44195 1.00000
  La7 La 0.83686 0.55805 0.76823 1.00000
  La8 La 0.16314 0.44195 0.23177 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.82252 0.17748 1.00000
  Nd3 Nd 1.00000 0.17748 0.82252 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.80133 0.19867 0.19867 1.00000
  Dy3 Dy 0.19867 0.80133 0.80133 1.00000
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