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Nd4DySi4

Alexandria ALEX

Alex-ID: agm003591981 · Space group: P4_2/n (#86)

Basic Information

Formula
Nd4DySi4
Alex-ID
agm003591981
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
488.16
ų
Cell a
6.0626
Å
Cell b
8.9733
Å
Cell c
8.9733
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4DySi4
Nd
8.00 · 44.4%
Dy
2.00 · 11.1%
Si
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2433
eV/atom
Formation energy
-0.4729
eV/atom
Corrected total energy
-99.2830
eV
Raw total energy
-99.2830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0413
eV
DOS at Fermi level
16.9380
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Nd2DySi2 NdSi

Computed at

2022-04-06 00:00:22.193133

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: agm003591981).

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 agm003591981
data_agm003591981
_cell_length_a     6.06259
_cell_length_b     8.97327
_cell_length_c     8.97327
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       488.15762
_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
  Nd1 Nd 0.36321 0.30335 0.92125 1.00000
  Nd2 Nd 0.86321 0.57875 0.80335 1.00000
  Nd3 Nd 0.36321 0.69665 0.07875 1.00000
  Nd4 Nd 0.13679 0.19665 0.57875 1.00000
  Nd5 Nd 0.63679 0.92125 0.69665 1.00000
  Nd6 Nd 0.13679 0.80335 0.42125 1.00000
  Nd7 Nd 0.86321 0.42125 0.19665 1.00000
  Nd8 Nd 0.63679 0.07875 0.30335 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.64923 0.75906 0.36854 1.00000
  Si2 Si 0.64923 0.24094 0.63146 1.00000
  Si3 Si 0.14923 0.86854 0.74094 1.00000
  Si4 Si 0.85077 0.25906 0.86854 1.00000
  Si5 Si 0.85077 0.74094 0.13146 1.00000
  Si6 Si 0.35077 0.36854 0.24094 1.00000
  Si7 Si 0.35077 0.63146 0.75906 1.00000
  Si8 Si 0.14923 0.13146 0.25906 1.00000
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