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NdDy4S5

Alexandria ALEX

Alex-ID: agm062976643 · Space group: I4/mmm (#139)

Basic Information

Formula
NdDy4S5
Alex-ID
agm062976643
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
216.12
ų
Cell a
14.1944
Å
Cell b
14.1944
Å
Cell c
14.1944
Å
α angle
164.04
°
β angle
164.04
°
γ angle
22.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy4S5
Nd
1.00 · 10.0%
Dy
4.00 · 40.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-2.3262
eV/atom
Corrected total energy
-67.0867
eV
Raw total energy
-63.7694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

NdDy4S5

Computed at

2025-03-07 19:47:15

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: agm062976643).

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 agm062976643
data_agm062976643
_cell_length_a     14.19441
_cell_length_b     14.19441
_cell_length_c     14.19441
_cell_angle_alpha  164.04234
_cell_angle_beta   164.04234
_cell_angle_gamma  22.64170
_cell_volume       216.12384
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.40044 0.40044 0.00000 1.00000
  Dy2 Dy 0.79815 0.79815 0.00000 1.00000
  Dy3 Dy 0.20185 0.20185 0.00000 1.00000
  Dy4 Dy 0.59956 0.59956 0.00000 1.00000
  S1 S 0.10285 0.10285 0.00000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
  S3 S 0.89715 0.89715 0.00000 1.00000
  S4 S 0.30079 0.30079 0.00000 1.00000
  S5 S 0.69921 0.69921 0.00000 1.00000
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