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Nd(Sm3Dy)2

Alexandria ALEX

Alex-ID: agm027421237 · Space group: C2/m (#12)

Basic Information

Formula
Nd(Sm3Dy)2
Alex-ID
agm027421237
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.17
ų
Cell a
9.6403
Å
Cell b
9.6403
Å
Cell c
9.6924
Å
α angle
64.84
°
β angle
115.16
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Sm3Dy)2
Nd
1.00 · 11.1%
Sm
6.00 · 66.7%
Dy
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
0.0043
eV/atom
Corrected total energy
-42.2825
eV
Raw total energy
-42.2825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_48_spg2

Decomposition

NdSm5 NdSm3Dy4 Sm

Computed at

2025-03-01 08:40:18

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: agm027421237).

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 agm027421237
data_agm027421237
_cell_length_a     9.64034
_cell_length_b     9.64034
_cell_length_c     9.69238
_cell_angle_alpha  64.83931
_cell_angle_beta   115.16069
_cell_angle_gamma  158.22797
_cell_volume       301.17238
_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 0.33260 0.66740 0.00066 1.00000
  Sm2 Sm 0.66740 0.33260 0.99934 1.00000
  Sm3 Sm 0.81455 0.18545 0.66638 1.00000
  Sm4 Sm 0.18545 0.81455 0.33362 1.00000
  Sm5 Sm 0.51852 0.48148 0.33585 1.00000
  Sm6 Sm 0.48148 0.51852 0.66415 1.00000
  Dy1 Dy 0.85154 0.14846 0.33241 1.00000
  Dy2 Dy 0.14846 0.85154 0.66759 1.00000
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