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Nd8(SmY)3

Alexandria ALEX

Alex-ID: agm005690025 · Space group: Immm (#71)

Basic Information

Formula
Nd8(SmY)3
Alex-ID
agm005690025
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
485.52
ų
Cell a
5.7540
Å
Cell b
9.8644
Å
Cell c
9.8644
Å
α angle
101.97
°
β angle
73.06
°
γ angle
73.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8(SmY)3
Nd
8.00 · 57.1%
Sm
3.00 · 21.4%
Y
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
0.1037
eV/atom
Corrected total energy
-70.2868
eV
Raw total energy
-70.2868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
19.9753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Nd4SmY NdSm5 Nd3SmY4

Computed at

2023-06-29 11:52:28.073313

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: agm005690025).

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 agm005690025
data_agm005690025
_cell_length_a     5.75405
_cell_length_b     9.86438
_cell_length_c     9.86438
_cell_angle_alpha  101.96725
_cell_angle_beta   73.05793
_cell_angle_gamma  73.05794
_cell_volume       485.52287
_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 0.65836 0.11805 0.56509 1.00000
  Nd2 Nd 0.34164 0.88195 0.43491 1.00000
  Nd3 Nd 0.65836 0.56509 0.11805 1.00000
  Nd4 Nd 0.34164 0.43491 0.88195 1.00000
  Nd5 Nd 0.83784 0.76593 0.55874 1.00000
  Nd6 Nd 0.16216 0.23407 0.44126 1.00000
  Nd7 Nd 0.83784 0.55874 0.76593 1.00000
  Nd8 Nd 0.16216 0.44126 0.23407 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.81882 0.18118 1.00000
  Sm3 Sm 1.00000 0.18118 0.81882 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.80213 0.19775 0.19775 1.00000
  Y3 Y 0.19787 0.80225 0.80225 1.00000
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