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La(Nd2Dy)2

Alexandria ALEX

Alex-ID: agm011667589 · Space group: C2/m (#12)

Basic Information

Formula
La(Nd2Dy)2
Alex-ID
agm011667589
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.45
ų
Cell a
8.7647
Å
Cell b
8.7647
Å
Cell c
9.0254
Å
α angle
61.17
°
β angle
61.17
°
γ angle
23.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Nd2Dy)2
La
1.00 · 14.3%
Nd
4.00 · 57.1%
Dy
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
0.0433
eV/atom
Corrected total energy
-32.9210
eV
Raw total energy
-32.9210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1164
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_903_spg12

Decomposition

La3Nd5 Nd3Dy5 Nd

Computed at

2024-05-10 02:10:02.159588

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: agm011667589).

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 agm011667589
data_agm011667589
_cell_length_a     8.76467
_cell_length_b     8.76467
_cell_length_c     9.02545
_cell_angle_alpha  61.16524
_cell_angle_beta   61.16524
_cell_angle_gamma  23.58964
_cell_volume       241.44671
_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 0.50000 1.00000
  Nd1 Nd 0.93071 0.93071 0.92616 1.00000
  Nd2 Nd 0.06929 0.06929 0.07384 1.00000
  Nd3 Nd 0.35385 0.35385 0.34555 1.00000
  Nd4 Nd 0.64615 0.64615 0.65445 1.00000
  Dy1 Dy 0.29186 0.29186 0.79733 1.00000
  Dy2 Dy 0.70814 0.70814 0.20267 1.00000
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