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Nd5Dy3

Alexandria ALEX

Alex-ID: agm010201575 · Space group: Amm2 (#38)

Basic Information

Formula
Nd5Dy3
Alex-ID
agm010201575
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
540.14
ų
Cell a
7.2595
Å
Cell b
7.2595
Å
Cell c
10.2493
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Dy3
Nd
10.00 · 62.5%
Dy
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
0.0184
eV/atom
Corrected total energy
-75.0519
eV
Raw total energy
-75.0519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
22.0933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_52_spg38

Decomposition

Nd3Dy5 Nd

Computed at

2024-05-04 13:53:06.064291

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: agm010201575).

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 agm010201575
data_agm010201575
_cell_length_a     7.25953
_cell_length_b     7.25953
_cell_length_c     10.24928
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.98854
_cell_volume       540.14464
_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 0.00204 0.99796 0.50000 1.00000
  Nd2 Nd 0.49816 0.99774 0.50000 1.00000
  Nd3 Nd 0.74996 0.74997 0.75246 1.00000
  Nd4 Nd 0.74996 0.74997 0.24754 1.00000
  Nd5 Nd 0.00226 0.50184 0.50000 1.00000
  Nd6 Nd 0.49828 0.50172 0.00000 1.00000
  Nd7 Nd 0.74986 0.25014 0.75178 1.00000
  Nd8 Nd 0.74986 0.25014 0.24822 1.00000
  Nd9 Nd 0.25003 0.25004 0.75246 1.00000
  Nd10 Nd 0.25003 0.25004 0.24754 1.00000
  Dy1 Dy 0.00181 0.99819 0.00000 1.00000
  Dy2 Dy 0.49787 0.99839 0.00000 1.00000
  Dy3 Dy 0.25004 0.74996 0.75271 1.00000
  Dy4 Dy 0.25004 0.74996 0.24729 1.00000
  Dy5 Dy 0.00161 0.50213 0.00000 1.00000
  Dy6 Dy 0.49819 0.50181 0.50000 1.00000
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