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La3(NdDy4)2

Alexandria ALEX

Alex-ID: agm005607281 · Space group: P-1 (#2)

Basic Information

Formula
La3(NdDy4)2
Alex-ID
agm005607281
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
432.79
ų
Cell a
6.2494
Å
Cell b
8.0702
Å
Cell c
9.5585
Å
α angle
65.13
°
β angle
89.90
°
γ angle
97.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(NdDy4)2
La
3.00 · 23.1%
Nd
2.00 · 15.4%
Dy
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
0.0231
eV/atom
Corrected total energy
-60.8562
eV
Raw total energy
-60.8562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_198_spg2

Decomposition

La3Nd5 Nd3Dy5 LaDy4

Computed at

2023-06-16 00:12:56.454215

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: agm005607281).

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 agm005607281
data_agm005607281
_cell_length_a     6.24941
_cell_length_b     8.07020
_cell_length_c     9.55849
_cell_angle_alpha  65.12659
_cell_angle_beta   89.90210
_cell_angle_gamma  97.46989
_cell_volume       432.79092
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.53946 0.23201 0.84645 1.00000
  La3 La 0.46054 0.76799 0.15355 1.00000
  Nd1 Nd 0.61710 0.69363 0.53935 1.00000
  Nd2 Nd 0.38290 0.30637 0.46065 1.00000
  Dy1 Dy 0.22824 0.38546 0.07715 1.00000
  Dy2 Dy 0.77176 0.61454 0.92285 1.00000
  Dy3 Dy 0.15244 0.92402 0.38669 1.00000
  Dy4 Dy 0.84756 0.07598 0.61331 1.00000
  Dy5 Dy 0.30938 0.84436 0.76711 1.00000
  Dy6 Dy 0.07794 0.46654 0.69053 1.00000
  Dy7 Dy 0.92206 0.53346 0.30947 1.00000
  Dy8 Dy 0.69062 0.15564 0.23289 1.00000
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