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NdSmDy3

Alexandria ALEX

Alex-ID: agm005720175 · Space group: P-1 (#2)

Basic Information

Formula
NdSmDy3
Alex-ID
agm005720175
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
329.69
ų
Cell a
6.5289
Å
Cell b
11.6524
Å
Cell c
6.5535
Å
α angle
123.76
°
β angle
119.95
°
γ angle
90.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSmDy3
Nd
2.00 · 20.0%
Sm
2.00 · 20.0%
Dy
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1811
eV/atom
Formation energy
0.1767
eV/atom
Corrected total energy
-44.8468
eV
Raw total energy
-44.8468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
12.9824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5518_spg1

Decomposition

SmDy5 Nd3Dy5 NdSm3Dy4

Computed at

2023-07-04 21:35:04.222859

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: agm005720175).

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 agm005720175
data_agm005720175
_cell_length_a     6.52889
_cell_length_b     11.65241
_cell_length_c     6.55348
_cell_angle_alpha  123.75724
_cell_angle_beta   119.94776
_cell_angle_gamma  90.48136
_cell_volume       329.69190
_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 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.45456 0.80985 0.74988 1.00000
  Sm2 Sm 0.54544 0.19015 0.25012 1.00000
  Dy1 Dy 0.70001 0.54634 0.39402 1.00000
  Dy2 Dy 0.69688 0.18749 0.82739 1.00000
  Dy3 Dy 0.29999 0.45366 0.60598 1.00000
  Dy4 Dy 0.12508 0.18791 0.67574 1.00000
  Dy5 Dy 0.30312 0.81251 0.17261 1.00000
  Dy6 Dy 0.87492 0.81209 0.32426 1.00000
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