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Nd5Sm12Y

Alexandria ALEX

Alex-ID: agm068290486 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Sm12Y
Alex-ID
agm068290486
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
616.23
ų
Cell a
6.3532
Å
Cell b
6.3532
Å
Cell c
17.7588
Å
α angle
86.60
°
β angle
93.40
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sm12Y
Nd
5.00 · 27.8%
Sm
12.00 · 66.7%
Y
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
0.0095
eV/atom
Corrected total energy
-86.8367
eV
Raw total energy
-86.8367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
22.0713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_135_spg2

Decomposition

Nd4SmY NdSm5 Nd3SmY4

Computed at

2025-03-07 22:12:50

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: agm068290486).

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 agm068290486
data_agm068290486
_cell_length_a     6.35316
_cell_length_b     6.35316
_cell_length_c     17.75878
_cell_angle_alpha  86.59536
_cell_angle_beta   93.40464
_cell_angle_gamma  59.97896
_cell_volume       616.23124
_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 0.50000 1.00000
  Nd2 Nd 0.16694 0.16694 0.50000 1.00000
  Nd3 Nd 0.83306 0.83306 0.50000 1.00000
  Nd4 Nd 0.66669 0.66669 0.00000 1.00000
  Nd5 Nd 0.33331 0.33331 0.00000 1.00000
  Sm1 Sm 0.11129 0.88871 0.33279 1.00000
  Sm2 Sm 0.88871 0.11129 0.66721 1.00000
  Sm3 Sm 0.38806 0.61194 0.16624 1.00000
  Sm4 Sm 0.61194 0.38806 0.83376 1.00000
  Sm5 Sm 0.05553 0.27683 0.16629 1.00000
  Sm6 Sm 0.27683 0.05553 0.83371 1.00000
  Sm7 Sm 0.72317 0.94447 0.16629 1.00000
  Sm8 Sm 0.94447 0.72317 0.83371 1.00000
  Sm9 Sm 0.22204 0.44466 0.66716 1.00000
  Sm10 Sm 0.55534 0.77796 0.66716 1.00000
  Sm11 Sm 0.44466 0.22204 0.33284 1.00000
  Sm12 Sm 0.77796 0.55534 0.33284 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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