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La3NdDy8

Alexandria ALEX

Alex-ID: agm006013145 · Space group: Immm (#71)

Basic Information

Formula
La3NdDy8
Alex-ID
agm006013145
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
430.84
ų
Cell a
8.7821
Å
Cell b
8.7822
Å
Cell c
8.7822
Å
α angle
98.02
°
β angle
136.84
°
γ angle
97.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3NdDy8
La
3.00 · 25.0%
Nd
1.00 · 8.3%
Dy
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2754
eV/atom
Formation energy
0.2701
eV/atom
Corrected total energy
-53.1432
eV
Raw total energy
-53.1432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
16.2829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

LaNd LaDy4

Computed at

2023-09-08 06:21:31.260559

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: agm006013145).

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 agm006013145
data_agm006013145
_cell_length_a     8.78215
_cell_length_b     8.78215
_cell_length_c     8.78216
_cell_angle_alpha  98.01907
_cell_angle_beta   136.83949
_cell_angle_gamma  97.53057
_cell_volume       430.84451
_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 0.50000 0.75193 0.25193 1.00000
  La2 La 0.50000 0.24807 0.74807 1.00000
  La3 La 1.00000 0.50000 0.50000 1.00000
  Nd1 Nd 1.00000 1.00000 0.00000 1.00000
  Dy1 Dy 0.49884 0.24761 0.25098 1.00000
  Dy2 Dy 0.50116 0.75215 0.74877 1.00000
  Dy3 Dy 0.00338 0.75239 0.25123 1.00000
  Dy4 Dy 0.99663 0.24786 0.74902 1.00000
  Dy5 Dy 0.17315 0.42299 0.24942 1.00000
  Dy6 Dy 0.82685 0.07627 0.24984 1.00000
  Dy7 Dy 0.82643 0.57700 0.75016 1.00000
  Dy8 Dy 0.17357 0.92373 0.75058 1.00000
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