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La2(Nd2Dy)3

Alexandria ALEX

Alex-ID: agm003348972 · Space group: I4/mmm (#139)

Basic Information

Formula
La2(Nd2Dy)3
Alex-ID
agm003348972
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
408.36
ų
Cell a
5.7465
Å
Cell b
5.7465
Å
Cell c
13.0168
Å
α angle
102.75
°
β angle
102.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(Nd2Dy)3
La
2.00 · 18.2%
Nd
6.00 · 54.5%
Dy
3.00 · 27.3%

Energy & Stability

Energy above hull
0.4489
eV/atom
Formation energy
0.4441
eV/atom
Corrected total energy
-47.4157
eV
Raw total energy
-47.4157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6054
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

A2B3C6_166_spg139

Decomposition

La3Nd5 Nd3Dy5 Nd

Computed at

2022-02-02 17:37:18.879197

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: agm003348972).

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 agm003348972
data_agm003348972
_cell_length_a     5.74649
_cell_length_b     5.74649
_cell_length_c     13.01678
_cell_angle_alpha  102.75216
_cell_angle_beta   102.75216
_cell_angle_gamma  90.00000
_cell_volume       408.36240
_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 0.44097 0.44097 0.88193 1.00000
  La2 La 0.55903 0.55903 0.11807 1.00000
  Nd1 Nd 0.09657 0.59657 0.19314 1.00000
  Nd2 Nd 0.59657 0.09657 0.19314 1.00000
  Nd3 Nd 0.90343 0.40343 0.80686 1.00000
  Nd4 Nd 0.40343 0.90343 0.80686 1.00000
  Nd5 Nd 0.70135 0.70135 0.40269 1.00000
  Nd6 Nd 0.29865 0.29865 0.59731 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.83923 0.83923 0.67846 1.00000
  Dy3 Dy 0.16077 0.16077 0.32154 1.00000
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