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NdSm6Dy

Alexandria ALEX

Alex-ID: agm005779318 · Space group: C2/m (#12)

Basic Information

Formula
NdSm6Dy
Alex-ID
agm005779318
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.45
ų
Cell a
6.5106
Å
Cell b
6.5106
Å
Cell c
9.7244
Å
α angle
87.84
°
β angle
137.37
°
γ angle
87.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm6Dy
Nd
1.00 · 12.5%
Sm
6.00 · 75.0%
Dy
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
0.1526
eV/atom
Corrected total energy
-36.4962
eV
Raw total energy
-36.4962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
13.4326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_227_spg2

Decomposition

NdSm5 NdSm3Dy4 Sm

Computed at

2023-07-25 00:53:27.901456

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: agm005779318).

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 agm005779318
data_agm005779318
_cell_length_a     6.51060
_cell_length_b     6.51060
_cell_length_c     9.72440
_cell_angle_alpha  87.84375
_cell_angle_beta   137.37074
_cell_angle_gamma  87.55046
_cell_volume       277.44915
_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 0.44876 0.48340 0.29360 1.00000
  Sm2 Sm 0.81020 0.84484 0.29360 1.00000
  Sm3 Sm 0.18980 0.15516 0.70640 1.00000
  Sm4 Sm 0.55124 0.51660 0.70640 1.00000
  Sm5 Sm 0.84627 0.34626 0.19253 1.00000
  Sm6 Sm 0.15373 0.65374 0.80747 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
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