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Nd5DyMg6

Alexandria ALEX

Alex-ID: agm063259795 · Space group: Immm (#71)

Basic Information

Formula
Nd5DyMg6
Alex-ID
agm063259795
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
347.98
ų
Cell a
9.4816
Å
Cell b
9.4816
Å
Cell c
9.4816
Å
α angle
146.44
°
β angle
131.82
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5DyMg6
Nd
5.00 · 41.7%
Dy
1.00 · 8.3%
Mg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.1043
eV/atom
Corrected total energy
-39.2847
eV
Raw total energy
-39.2847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
13.4601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Nd2DyMg3 NdMg

Computed at

2024-10-14 08:07:32.259535

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: agm063259795).

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 agm063259795
data_agm063259795
_cell_length_a     9.48157
_cell_length_b     9.48157
_cell_length_c     9.48157
_cell_angle_alpha  146.43771
_cell_angle_beta   131.82079
_cell_angle_gamma  59.99416
_cell_volume       347.97812
_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 0.83444 0.33444 0.50000 1.00000
  Nd2 Nd 0.66747 0.66747 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Nd4 Nd 0.33253 0.33253 0.00000 1.00000
  Nd5 Nd 0.16556 0.66556 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.41420 0.16539 0.24881 1.00000
  Mg2 Mg 0.91658 0.16539 0.75119 1.00000
  Mg3 Mg 0.24756 0.50000 0.74756 1.00000
  Mg4 Mg 0.75244 0.50000 0.25244 1.00000
  Mg5 Mg 0.08342 0.83461 0.24881 1.00000
  Mg6 Mg 0.58580 0.83461 0.75119 1.00000
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