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La3(NdDy)4

Alexandria ALEX

Alex-ID: agm009303397 · Space group: C2/m (#12)

Basic Information

Formula
La3(NdDy)4
Alex-ID
agm009303397
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.68
ų
Cell a
6.2881
Å
Cell b
6.2881
Å
Cell c
17.1543
Å
α angle
89.92
°
β angle
89.92
°
γ angle
33.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(NdDy)4
La
3.00 · 27.3%
Nd
4.00 · 36.4%
Dy
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-52.0533
eV
Raw total energy
-52.0533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_54_spg12

Decomposition

La3Nd5 Nd3Dy5 LaDy4

Computed at

2024-05-14 10:21:20.275156

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: agm009303397).

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 agm009303397
data_agm009303397
_cell_length_a     6.28806
_cell_length_b     6.28806
_cell_length_c     17.15429
_cell_angle_alpha  89.92297
_cell_angle_beta   89.92297
_cell_angle_gamma  33.83686
_cell_volume       377.68360
_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 0.18178 0.18178 0.77293 1.00000
  La2 La 0.81822 0.81822 0.22707 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.45282 0.45282 0.68196 1.00000
  Nd2 Nd 0.36415 0.36415 0.04533 1.00000
  Nd3 Nd 0.63585 0.63585 0.95467 1.00000
  Nd4 Nd 0.54718 0.54718 0.31804 1.00000
  Dy1 Dy 0.72813 0.72813 0.58953 1.00000
  Dy2 Dy 0.27187 0.27187 0.41047 1.00000
  Dy3 Dy 0.09048 0.09048 0.13530 1.00000
  Dy4 Dy 0.90952 0.90952 0.86470 1.00000
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