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Nd(Sm2Y)6

Alexandria ALEX

Alex-ID: agm006114613 · Space group: R-3m (#166)

Basic Information

Formula
Nd(Sm2Y)6
Alex-ID
agm006114613
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
660.16
ų
Cell a
8.8301
Å
Cell b
8.8301
Å
Cell c
8.8301
Å
α angle
98.97
°
β angle
98.97
°
γ angle
98.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Sm2Y)6
Nd
1.00 · 5.3%
Sm
12.00 · 63.2%
Y
6.00 · 31.6%

Energy & Stability

Energy above hull
0.2055
eV/atom
Formation energy
0.2012
eV/atom
Corrected total energy
-96.4101
eV
Raw total energy
-96.4101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.8673
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Nd2SmY6 Sm2Y NdSm5

Computed at

2023-08-30 03:08:07.958786

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: agm006114613).

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 agm006114613
data_agm006114613
_cell_length_a     8.83007
_cell_length_b     8.83007
_cell_length_c     8.83007
_cell_angle_alpha  98.97320
_cell_angle_beta   98.97321
_cell_angle_gamma  98.97320
_cell_volume       660.16417
_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 0.75675 0.24325 0.50000 1.00000
  Sm2 Sm 0.35436 0.07992 0.35436 1.00000
  Sm3 Sm 0.35436 0.35436 0.07992 1.00000
  Sm4 Sm 0.92008 0.64564 0.64564 1.00000
  Sm5 Sm 0.64564 0.64564 0.92008 1.00000
  Sm6 Sm 0.64564 0.92008 0.64564 1.00000
  Sm7 Sm 0.50000 0.75675 0.24325 1.00000
  Sm8 Sm 0.24325 0.50000 0.75675 1.00000
  Sm9 Sm 0.24325 0.75675 0.50000 1.00000
  Sm10 Sm 0.50000 0.24325 0.75675 1.00000
  Sm11 Sm 0.75675 0.50000 0.24325 1.00000
  Sm12 Sm 0.07992 0.35436 0.35436 1.00000
  Y1 Y 0.89894 0.33856 0.89894 1.00000
  Y2 Y 0.89894 0.89894 0.33856 1.00000
  Y3 Y 0.33856 0.89894 0.89894 1.00000
  Y4 Y 0.10106 0.10106 0.66144 1.00000
  Y5 Y 0.10106 0.66144 0.10106 1.00000
  Y6 Y 0.66144 0.10106 0.10106 1.00000
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