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NdDy3Se4

Alexandria ALEX

Alex-ID: agm017161171 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NdDy3Se4
Alex-ID
agm017161171
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
394.82
ų
Cell a
4.0737
Å
Cell b
4.0737
Å
Cell c
27.4722
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy3Se4
Nd
2.00 · 12.5%
Dy
6.00 · 37.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.7634
eV/atom
Corrected total energy
-93.3061
eV
Raw total energy
-93.3061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
9.2789
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C4_75_spg194

Decomposition

NdDy4Se5 Nd4DySe5

Computed at

2025-02-03 03:32:47

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: agm017161171).

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 agm017161171
data_agm017161171
_cell_length_a     4.07369
_cell_length_b     4.07369
_cell_length_c     27.47223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       394.82213
_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 0.66667 0.33333 0.75000 1.00000
  Nd2 Nd 0.33333 0.66667 0.25000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.33333 0.66667 0.87854 1.00000
  Dy4 Dy 0.66667 0.33333 0.12146 1.00000
  Dy5 Dy 0.66667 0.33333 0.37854 1.00000
  Dy6 Dy 0.33333 0.66667 0.62146 1.00000
  Se1 Se 0.66667 0.33333 0.93898 1.00000
  Se2 Se 0.33333 0.66667 0.06102 1.00000
  Se3 Se 0.33333 0.66667 0.43898 1.00000
  Se4 Se 0.66667 0.33333 0.56102 1.00000
  Se5 Se 0.00000 0.00000 0.81826 1.00000
  Se6 Se 0.00000 0.00000 0.18174 1.00000
  Se7 Se 0.00000 0.00000 0.31826 1.00000
  Se8 Se 0.00000 0.00000 0.68174 1.00000
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