Navigation

HEAS Data Platform · Materials Science Database

La3Nd5Dy3

Alexandria ALEX

Alex-ID: agm005685393 · Space group: P-62m (#189)

Basic Information

Formula
La3Nd5Dy3
Alex-ID
agm005685393
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
396.29
ų
Cell a
3.4625
Å
Cell b
11.4960
Å
Cell c
11.4960
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd5Dy3
La
3.00 · 27.3%
Nd
5.00 · 45.5%
Dy
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3176
eV/atom
Formation energy
0.3119
eV/atom
Corrected total energy
-49.0250
eV
Raw total energy
-49.0250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

La3Nd5 Nd3Dy5 LaDy4

Computed at

2023-06-22 23:12:09.061527

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: agm005685393).

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 agm005685393
data_agm005685393
_cell_length_a     3.46251
_cell_length_b     11.49600
_cell_length_c     11.49600
_cell_angle_alpha  119.99999
_cell_angle_beta   89.99996
_cell_angle_gamma  90.00010
_cell_volume       396.29237
_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 1.00000 0.59926 1.00000 1.00000
  La2 La 0.00000 1.00000 0.59926 1.00000
  La3 La 0.00000 0.40074 0.40074 1.00000
  Nd1 Nd 0.50000 0.66667 0.33333 1.00000
  Nd2 Nd 0.50000 0.33333 0.66667 1.00000
  Nd3 Nd 0.50000 0.33634 0.00000 1.00000
  Nd4 Nd 0.50000 0.66366 0.66366 1.00000
  Nd5 Nd 0.50000 0.00000 0.33634 1.00000
  Dy1 Dy 0.50000 0.84194 1.00000 1.00000
  Dy2 Dy 0.50000 0.15806 0.15806 1.00000
  Dy3 Dy 0.50000 1.00000 0.84194 1.00000
Get direct link