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Nd12Sm2Dy7

Alexandria ALEX

Alex-ID: agm005671341 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Nd12Sm2Dy7
Alex-ID
agm005671341
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
713.41
ų
Cell a
3.5914
Å
Cell b
15.1452
Å
Cell c
15.1452
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12Sm2Dy7
Nd
12.00 · 57.1%
Sm
2.00 · 9.5%
Dy
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
0.0470
eV/atom
Corrected total energy
-97.9547
eV
Raw total energy
-97.9547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.7988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_15_spg174

Decomposition

Nd3Dy5 NdSm3Dy4 Nd

Computed at

2023-06-21 08:17:58.196609

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: agm005671341).

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 agm005671341
data_agm005671341
_cell_length_a     3.59137
_cell_length_b     15.14516
_cell_length_c     15.14516
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       713.40902
_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 0.86965 0.58795 1.00000
  Nd2 Nd 0.50000 0.71830 0.13035 1.00000
  Nd3 Nd 0.50000 0.41205 0.28170 1.00000
  Nd4 Nd 0.50000 0.26909 0.83817 1.00000
  Nd5 Nd 0.50000 0.56908 0.73091 1.00000
  Nd6 Nd 0.50000 0.16183 0.43092 1.00000
  Nd7 Nd 0.00000 0.08072 0.59643 1.00000
  Nd8 Nd 0.00000 0.51571 0.91928 1.00000
  Nd9 Nd 0.00000 0.40357 0.48429 1.00000
  Nd10 Nd 0.00000 0.79331 0.74803 1.00000
  Nd11 Nd 0.00000 0.95472 0.20669 1.00000
  Nd12 Nd 0.00000 0.25197 0.04528 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.66667 0.33333 1.00000
  Dy1 Dy 0.00000 0.33333 0.66667 1.00000
  Dy2 Dy 0.00000 0.04629 0.81219 1.00000
  Dy3 Dy 0.00000 0.76590 0.95371 1.00000
  Dy4 Dy 0.00000 0.18781 0.23410 1.00000
  Dy5 Dy 0.50000 0.62134 0.51961 1.00000
  Dy6 Dy 0.50000 0.89827 0.37866 1.00000
  Dy7 Dy 0.50000 0.48039 0.10173 1.00000
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