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La4Nd10Dy

Alexandria ALEX

Alex-ID: agm006002001 · Space group: I4/mmm (#139)

Basic Information

Formula
La4Nd10Dy
Alex-ID
agm006002001
Elements
3
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
547.41
ų
Cell a
8.0304
Å
Cell b
9.1809
Å
Cell c
9.1809
Å
α angle
78.97
°
β angle
64.07
°
γ angle
64.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Nd10Dy
La
4.00 · 26.7%
Nd
10.00 · 66.7%
Dy
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2227
eV/atom
Formation energy
0.2176
eV/atom
Corrected total energy
-68.7733
eV
Raw total energy
-68.7733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8400
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C10_59_spg139

Decomposition

La3Nd5 Nd3Dy5 Nd

Computed at

2023-08-08 08:29:03.511795

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: agm006002001).

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 agm006002001
data_agm006002001
_cell_length_a     8.03041
_cell_length_b     9.18090
_cell_length_c     9.18091
_cell_angle_alpha  78.97316
_cell_angle_beta   64.06553
_cell_angle_gamma  64.06553
_cell_volume       547.41008
_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 0.22654 0.00046 0.54647 1.00000
  La2 La 0.77301 0.45353 0.00046 1.00000
  La3 La 0.22699 0.54647 0.99954 1.00000
  La4 La 0.77346 0.99954 0.45353 1.00000
  Nd1 Nd 0.25000 0.50000 0.50000 1.00000
  Nd2 Nd 0.71022 0.20990 0.79006 1.00000
  Nd3 Nd 0.07988 0.20994 0.20990 1.00000
  Nd4 Nd 0.49972 0.79006 0.79010 1.00000
  Nd5 Nd 0.71018 0.79010 0.20994 1.00000
  Nd6 Nd 0.28978 0.79010 0.20994 1.00000
  Nd7 Nd 0.75000 0.50000 0.50000 1.00000
  Nd8 Nd 0.28982 0.20990 0.79006 1.00000
  Nd9 Nd 0.50028 0.20994 0.20990 1.00000
  Nd10 Nd 0.92012 0.79006 0.79010 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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