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Nd7SmY3

Alexandria ALEX

Alex-ID: agm005962217 · Space group: C2/m (#12)

Basic Information

Formula
Nd7SmY3
Alex-ID
agm005962217
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.84
ų
Cell a
6.4853
Å
Cell b
7.8331
Å
Cell c
7.8334
Å
α angle
81.71
°
β angle
85.69
°
γ angle
85.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7SmY3
Nd
7.00 · 63.6%
Sm
1.00 · 9.1%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2325
eV/atom
Formation energy
0.2282
eV/atom
Corrected total energy
-55.0091
eV
Raw total energy
-55.0091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_118_spg12

Decomposition

Nd4SmY Nd3SmY4 Nd

Computed at

2023-08-12 22:49:18.250850

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: agm005962217).

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 agm005962217
data_agm005962217
_cell_length_a     6.48534
_cell_length_b     7.83308
_cell_length_c     7.83344
_cell_angle_alpha  81.70776
_cell_angle_beta   85.69499
_cell_angle_gamma  85.69782
_cell_volume       391.83706
_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 0.78622 0.23776 0.23776 1.00000
  Nd2 Nd 0.73984 0.92382 0.57558 1.00000
  Nd3 Nd 0.26016 0.42442 0.07619 1.00000
  Nd4 Nd 0.73984 0.57558 0.92381 1.00000
  Nd5 Nd 0.00000 0.50000 0.50000 1.00000
  Nd6 Nd 0.26016 0.07618 0.42442 1.00000
  Nd7 Nd 0.21378 0.76224 0.76224 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 1.00000 0.83062 0.16938 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.16938 0.83062 1.00000
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