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Nd5YMg6

Alexandria ALEX

Alex-ID: agm063457342 · Space group: Immm (#71)

Basic Information

Formula
Nd5YMg6
Alex-ID
agm063457342
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
348.67
ų
Cell a
9.4875
Å
Cell b
9.4875
Å
Cell c
9.4875
Å
α angle
146.44
°
β angle
131.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5YMg6
Nd
5.00 · 41.7%
Y
1.00 · 8.3%
Mg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.1093
eV/atom
Corrected total energy
-41.2045
eV
Raw total energy
-41.2045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
13.5751
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Nd2YMg3 NdMg

Computed at

2024-10-14 08:09:33.887493

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: agm063457342).

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 agm063457342
data_agm063457342
_cell_length_a     9.48750
_cell_length_b     9.48750
_cell_length_c     9.48750
_cell_angle_alpha  146.43565
_cell_angle_beta   131.81652
_cell_angle_gamma  59.99916
_cell_volume       348.67213
_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 0.33417 0.83417 0.50000 1.00000
  Nd2 Nd 0.16773 0.16773 0.00000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Nd4 Nd 0.83227 0.83227 0.00000 1.00000
  Nd5 Nd 0.66583 0.16583 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.91427 0.66528 0.24899 1.00000
  Mg2 Mg 0.41629 0.66528 0.75101 1.00000
  Mg3 Mg 0.74781 0.00000 0.74781 1.00000
  Mg4 Mg 0.25219 0.00000 0.25219 1.00000
  Mg5 Mg 0.58371 0.33472 0.24899 1.00000
  Mg6 Mg 0.08573 0.33472 0.75101 1.00000
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