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Nd4Dy5

Alexandria ALEX

Alex-ID: agm060180392 · Space group: P-1 (#2)

Basic Information

Formula
Nd4Dy5
Alex-ID
agm060180392
Elements
2
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
597.61
ų
Cell a
6.2851
Å
Cell b
8.9627
Å
Cell c
10.9108
Å
α angle
101.66
°
β angle
90.00
°
γ angle
96.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Dy5
Nd
8.00 · 44.4%
Dy
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
0.0071
eV/atom
Corrected total energy
-84.0877
eV
Raw total energy
-84.0877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
23.8324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_817_spg2

Decomposition

Nd3Dy5 Nd

Computed at

2025-02-27 12:18:07

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: agm060180392).

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 agm060180392
data_agm060180392
_cell_length_a     6.28508
_cell_length_b     8.96270
_cell_length_c     10.91083
_cell_angle_alpha  101.65879
_cell_angle_beta   90.00235
_cell_angle_gamma  96.73167
_cell_volume       597.61307
_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 0.85849 0.66508 0.35850 1.00000
  Nd2 Nd 0.86185 0.66555 0.69566 1.00000
  Nd3 Nd 0.74809 0.00265 0.58441 1.00000
  Nd4 Nd 0.24964 0.99667 0.08206 1.00000
  Nd5 Nd 0.25191 0.99735 0.41559 1.00000
  Nd6 Nd 0.75036 0.00333 0.91794 1.00000
  Nd7 Nd 0.14151 0.33492 0.64150 1.00000
  Nd8 Nd 0.13815 0.33445 0.30434 1.00000
  Dy1 Dy 0.74766 0.00037 0.24866 1.00000
  Dy2 Dy 0.25234 0.99963 0.75134 1.00000
  Dy3 Dy 0.63808 0.33323 0.47105 1.00000
  Dy4 Dy 0.13924 0.33504 0.97201 1.00000
  Dy5 Dy 0.36293 0.66487 0.19150 1.00000
  Dy6 Dy 0.36188 0.66582 0.86228 1.00000
  Dy7 Dy 0.63812 0.33418 0.13772 1.00000
  Dy8 Dy 0.63707 0.33513 0.80850 1.00000
  Dy9 Dy 0.86076 0.66496 0.02799 1.00000
  Dy10 Dy 0.36192 0.66677 0.52895 1.00000
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