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Nd(SmY)4

Alexandria ALEX

Alex-ID: agm034997514 · Space group: C2/m (#12)

Basic Information

Formula
Nd(SmY)4
Alex-ID
agm034997514
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.43
ų
Cell a
9.6225
Å
Cell b
9.6225
Å
Cell c
9.6691
Å
α angle
64.82
°
β angle
115.18
°
γ angle
158.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(SmY)4
Nd
1.00 · 11.1%
Sm
4.00 · 44.4%
Y
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.0039
eV/atom
Corrected total energy
-49.5539
eV
Raw total energy
-49.5539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_435_spg12

Decomposition

Nd2SmY6 Sm2Y NdSm5

Computed at

2025-01-17 03:54:51

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: agm034997514).

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 agm034997514
data_agm034997514
_cell_length_a     9.62250
_cell_length_b     9.62250
_cell_length_c     9.66912
_cell_angle_alpha  64.82078
_cell_angle_beta   115.17922
_cell_angle_gamma  158.21725
_cell_volume       299.43026
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.33322 0.66678 0.99951 1.00000
  Sm2 Sm 0.66678 0.33322 0.00049 1.00000
  Sm3 Sm 0.85167 0.14833 0.33420 1.00000
  Sm4 Sm 0.14833 0.85167 0.66580 1.00000
  Y1 Y 0.81459 0.18541 0.66506 1.00000
  Y2 Y 0.18541 0.81459 0.33494 1.00000
  Y3 Y 0.51909 0.48091 0.33457 1.00000
  Y4 Y 0.48091 0.51909 0.66543 1.00000
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