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Nd8DyMg2

Alexandria ALEX

Alex-ID: agm003519953 · Space group: C2/m (#12)

Basic Information

Formula
Nd8DyMg2
Alex-ID
agm003519953
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.23
ų
Cell a
5.8486
Å
Cell b
9.0059
Å
Cell c
9.1469
Å
α angle
60.51
°
β angle
76.89
°
γ angle
62.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8DyMg2
Nd
8.00 · 72.7%
Dy
1.00 · 9.1%
Mg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1518
eV/atom
Formation energy
0.1129
eV/atom
Corrected total energy
-44.7301
eV
Raw total energy
-44.7301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6270
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_279_spg12

Decomposition

Nd3Dy5 Nd NdMg

Computed at

2022-04-25 18:13:04.279815

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: agm003519953).

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 agm003519953
data_agm003519953
_cell_length_a     5.84862
_cell_length_b     9.00591
_cell_length_c     9.14694
_cell_angle_alpha  60.50873
_cell_angle_beta   76.89433
_cell_angle_gamma  62.57437
_cell_volume       372.23187
_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 0.86142 0.09694 0.22673 1.00000
  Nd2 Nd 0.86142 0.32367 0.77327 1.00000
  Nd3 Nd 0.29435 0.40958 1.00000 1.00000
  Nd4 Nd 0.50000 0.78978 0.42044 1.00000
  Nd5 Nd 0.50000 0.21022 0.57956 1.00000
  Nd6 Nd 0.70565 0.59042 0.00000 1.00000
  Nd7 Nd 0.13858 0.67633 0.22673 1.00000
  Nd8 Nd 0.13858 0.90306 0.77327 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 1.00000 0.30666 0.38669 1.00000
  Mg2 Mg 0.00000 0.69334 0.61331 1.00000
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