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Nd3Dy3Si4

Alexandria ALEX

Alex-ID: agm005684684 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Nd3Dy3Si4
Alex-ID
agm005684684
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
250.10
ų
Cell a
4.3446
Å
Cell b
7.5874
Å
Cell c
7.5874
Å
α angle
89.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Dy3Si4
Nd
3.00 · 30.0%
Dy
3.00 · 30.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.6842
eV/atom
Corrected total energy
-56.6620
eV
Raw total energy
-56.6620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
8.4485
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Nd2Dy3Si4 Nd2DySi2 Dy5Si3

Computed at

2023-06-29 09:01:03.516302

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: agm005684684).

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 agm005684684
data_agm005684684
_cell_length_a     4.34463
_cell_length_b     7.58745
_cell_length_c     7.58745
_cell_angle_alpha  89.36526
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.10234
_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 0.50000 0.82467 0.17533 1.00000
  Nd2 Nd 0.50000 0.32079 0.32392 1.00000
  Nd3 Nd 0.50000 0.67608 0.67921 1.00000
  Dy1 Dy 0.00000 0.50120 0.00104 1.00000
  Dy2 Dy 0.00000 0.99896 0.49880 1.00000
  Dy3 Dy 0.50000 0.17716 0.82284 1.00000
  Si1 Si 0.00000 0.61160 0.38840 1.00000
  Si2 Si 0.00000 0.38021 0.61979 1.00000
  Si3 Si 0.00000 0.89135 0.88203 1.00000
  Si4 Si 0.00000 0.11797 0.10865 1.00000
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