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Nd2Sm3Y

Alexandria ALEX

Alex-ID: agm016545302 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm3Y
Alex-ID
agm016545302
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.07
ų
Cell a
9.6250
Å
Cell b
9.6250
Å
Cell c
10.2988
Å
α angle
57.64
°
β angle
122.36
°
γ angle
148.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm3Y
Nd
4.00 · 33.3%
Sm
6.00 · 50.0%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
0.0171
eV/atom
Corrected total energy
-60.1515
eV
Raw total energy
-60.1515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
16.6032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4742_spg15

Decomposition

Nd4SmY NdSm5 Nd3SmY4

Computed at

2025-04-15 10:58:53

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: agm016545302).

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 agm016545302
data_agm016545302
_cell_length_a     9.62503
_cell_length_b     9.62503
_cell_length_c     10.29879
_cell_angle_alpha  57.64441
_cell_angle_beta   122.35559
_cell_angle_gamma  148.96245
_cell_volume       409.07359
_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 0.08356 0.91644 0.70933 1.00000
  Nd2 Nd 0.91644 0.08356 0.29067 1.00000
  Nd3 Nd 0.25007 0.74993 0.62561 1.00000
  Nd4 Nd 0.74993 0.25007 0.37439 1.00000
  Sm1 Sm 0.91751 0.08249 0.79352 1.00000
  Sm2 Sm 0.08249 0.91751 0.20648 1.00000
  Sm3 Sm 0.41670 0.58330 0.54225 1.00000
  Sm4 Sm 0.58330 0.41670 0.45775 1.00000
  Sm5 Sm 0.24922 0.75078 0.12357 1.00000
  Sm6 Sm 0.75078 0.24922 0.87643 1.00000
  Y1 Y 0.58310 0.41690 0.95879 1.00000
  Y2 Y 0.41690 0.58310 0.04121 1.00000
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