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Nd6YMg

Alexandria ALEX

Alex-ID: agm005758483 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd6YMg
Alex-ID
agm005758483
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
266.22
ų
Cell a
5.0875
Å
Cell b
5.0875
Å
Cell c
10.2856
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6YMg
Nd
6.00 · 75.0%
Y
1.00 · 12.5%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
0.0054
eV/atom
Corrected total energy
-36.6490
eV
Raw total energy
-36.6490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5576
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Nd2YMg3 NdY2 Nd

Computed at

2023-07-24 23:22:51.382024

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: agm005758483).

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 agm005758483
data_agm005758483
_cell_length_a     5.08748
_cell_length_b     5.08748
_cell_length_c     10.28559
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.21627
_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 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.24661 1.00000
  Nd4 Nd 0.50000 0.00000 0.75339 1.00000
  Nd5 Nd 0.00000 0.50000 0.24661 1.00000
  Nd6 Nd 0.00000 0.50000 0.75339 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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