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NdDySe2

Alexandria ALEX

Alex-ID: agm014450464 · Space group: I4_1/amd (#141)

Basic Information

Formula
NdDySe2
Alex-ID
agm014450464
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
203.02
ų
Cell a
7.1898
Å
Cell b
7.1898
Å
Cell c
7.1898
Å
α angle
131.69
°
β angle
131.69
°
γ angle
70.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDySe2
Nd
2.00 · 25.0%
Dy
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0175
eV/atom
Formation energy
-1.7806
eV/atom
Corrected total energy
-46.9595
eV
Raw total energy
-46.9595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

NdDy4Se5 Nd4DySe5

Computed at

2025-07-01 11:01:49

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: agm014450464).

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 agm014450464
data_agm014450464
_cell_length_a     7.18980
_cell_length_b     7.18980
_cell_length_c     7.18980
_cell_angle_alpha  131.69086
_cell_angle_beta   131.69086
_cell_angle_gamma  70.71773
_cell_volume       203.01543
_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
  Nd2 Nd 0.75000 0.25000 0.50000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.49455 0.99455 0.50000 1.00000
  Se2 Se 0.74455 0.74455 0.00000 1.00000
  Se3 Se 0.00545 0.50545 0.50000 1.00000
  Se4 Se 0.25545 0.25545 0.00000 1.00000
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