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Nd6Dy8Se

Alexandria ALEX

Alex-ID: agm072154229 · Space group: R-3 (#148)

Basic Information

Formula
Nd6Dy8Se
Alex-ID
agm072154229
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
495.24
ų
Cell a
8.2342
Å
Cell b
8.2342
Å
Cell c
8.2342
Å
α angle
72.68
°
β angle
72.68
°
γ angle
72.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Dy8Se
Nd
6.00 · 40.0%
Dy
8.00 · 53.3%
Se
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0944
eV/atom
Formation energy
-0.1524
eV/atom
Corrected total energy
-71.2415
eV
Raw total energy
-71.2415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
19.5557
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Nd3Dy5 Nd NdSe

Computed at

2024-10-07 07:15:03.437717

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: agm072154229).

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 agm072154229
data_agm072154229
_cell_length_a     8.23423
_cell_length_b     8.23423
_cell_length_c     8.23423
_cell_angle_alpha  72.67885
_cell_angle_beta   72.67885
_cell_angle_gamma  72.67885
_cell_volume       495.24175
_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 0.17906 0.60442 0.46427 1.00000
  Nd2 Nd 0.46427 0.17906 0.60442 1.00000
  Nd3 Nd 0.60442 0.46427 0.17906 1.00000
  Nd4 Nd 0.82094 0.39558 0.53573 1.00000
  Nd5 Nd 0.53573 0.82094 0.39558 1.00000
  Nd6 Nd 0.39558 0.53573 0.82094 1.00000
  Dy1 Dy 0.25110 0.25110 0.25110 1.00000
  Dy2 Dy 0.74890 0.74890 0.74890 1.00000
  Dy3 Dy 0.88407 0.04177 0.34235 1.00000
  Dy4 Dy 0.34235 0.88407 0.04177 1.00000
  Dy5 Dy 0.04177 0.34235 0.88407 1.00000
  Dy6 Dy 0.11593 0.95823 0.65765 1.00000
  Dy7 Dy 0.65765 0.11593 0.95823 1.00000
  Dy8 Dy 0.95823 0.65765 0.11593 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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