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Nd6DyY

Alexandria ALEX

Alex-ID: agm005758955 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Nd6DyY
Alex-ID
agm005758955
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
275.85
ų
Cell a
6.3183
Å
Cell b
6.3184
Å
Cell c
8.1767
Å
α angle
105.11
°
β angle
105.11
°
γ angle
108.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6DyY
Nd
6.00 · 75.0%
Dy
1.00 · 12.5%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-39.5550
eV
Raw total energy
-39.5550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
12.4159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_232_spg69

Decomposition

Nd3(DyY2)2 Nd3Dy5 Nd

Computed at

2023-07-25 08:22:07.897383

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: agm005758955).

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 agm005758955
data_agm005758955
_cell_length_a     6.31828
_cell_length_b     6.31839
_cell_length_c     8.17671
_cell_angle_alpha  105.11287
_cell_angle_beta   105.11343
_cell_angle_gamma  108.97523
_cell_volume       275.84526
_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 0.62378 0.12379 0.24759 1.00000
  Nd2 Nd 0.87617 0.37624 0.75242 1.00000
  Nd3 Nd 0.25070 0.25076 0.50148 1.00000
  Nd4 Nd 0.12383 0.62376 0.24758 1.00000
  Nd5 Nd 0.37622 0.87621 0.75241 1.00000
  Nd6 Nd 0.74930 0.74924 0.49852 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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