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Nd5Sm2Y

Alexandria ALEX

Alex-ID: agm005836639 · Space group: C2/c (#15)

Basic Information

Formula
Nd5Sm2Y
Alex-ID
agm005836639
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
566.48
ų
Cell a
16.5002
Å
Cell b
16.5002
Å
Cell c
10.5551
Å
α angle
60.93
°
β angle
60.93
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sm2Y
Nd
10.00 · 62.5%
Sm
4.00 · 25.0%
Y
2.00 · 12.5%

Energy & Stability

Energy above hull
0.2191
eV/atom
Formation energy
0.2167
eV/atom
Corrected total energy
-76.0761
eV
Raw total energy
-76.0760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
23.0814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1196_spg15

Decomposition

Nd3Sm5 Nd4SmY Nd

Computed at

2023-09-06 07:22:02

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: agm005836639).

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 agm005836639
data_agm005836639
_cell_length_a     16.50015
_cell_length_b     16.50015
_cell_length_c     10.55509
_cell_angle_alpha  60.93170
_cell_angle_beta   60.93168
_cell_angle_gamma  120.13402
_cell_volume       566.48037
_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 0.65355 0.34645 0.75000 1.00000
  Nd2 Nd 0.34645 0.65355 0.25000 1.00000
  Nd3 Nd 0.31561 0.59574 0.99725 1.00000
  Nd4 Nd 0.92561 0.04264 0.02800 1.00000
  Nd5 Nd 0.59574 0.31561 0.49725 1.00000
  Nd6 Nd 0.95736 0.07439 0.47200 1.00000
  Nd7 Nd 0.04264 0.92561 0.52800 1.00000
  Nd8 Nd 0.07439 0.95737 0.97200 1.00000
  Nd9 Nd 0.40426 0.68439 0.50275 1.00000
  Nd10 Nd 0.68439 0.40426 0.00275 1.00000
  Sm1 Sm 0.50000 0.00000 1.00000 1.00000
  Sm2 Sm 0.50000 0.50000 1.00000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.76300 0.23700 0.25000 1.00000
  Y2 Y 0.23700 0.76300 0.75000 1.00000
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