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Nd5Dy5Mg2

Alexandria ALEX

Alex-ID: agm005652807 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Dy5Mg2
Alex-ID
agm005652807
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.41
ų
Cell a
5.0712
Å
Cell b
10.5198
Å
Cell c
8.0176
Å
α angle
72.21
°
β angle
71.56
°
γ angle
76.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Dy5Mg2
Nd
5.00 · 41.7%
Dy
5.00 · 41.7%
Mg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
0.0147
eV/atom
Corrected total energy
-49.8933
eV
Raw total energy
-49.8932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
15.8278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Nd3Dy5 NdMg

Computed at

2023-06-19 02:53:26.140727

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: agm005652807).

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 agm005652807
data_agm005652807
_cell_length_a     5.07122
_cell_length_b     10.51980
_cell_length_c     8.01756
_cell_angle_alpha  72.21426
_cell_angle_beta   71.56328
_cell_angle_gamma  76.05253
_cell_volume       381.40507
_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 0.91969 0.74460 0.41601 1.00000
  Nd2 Nd 0.25146 0.74121 0.75587 1.00000
  Nd3 Nd 0.74854 0.25879 0.24413 1.00000
  Nd4 Nd 0.08031 0.25540 0.58399 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.41409 0.25866 0.91315 1.00000
  Dy3 Dy 0.33336 0.99807 0.33521 1.00000
  Dy4 Dy 0.66664 0.00193 0.66479 1.00000
  Dy5 Dy 0.58591 0.74134 0.08685 1.00000
  Mg1 Mg 0.83233 0.49893 0.83641 1.00000
  Mg2 Mg 0.16767 0.50107 0.16359 1.00000
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