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Nd5SmDy5

Alexandria ALEX

Alex-ID: agm003674485 · Space group: Immm (#71)

Basic Information

Formula
Nd5SmDy5
Alex-ID
agm003674485
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
375.85
ų
Cell a
6.0252
Å
Cell b
9.9761
Å
Cell c
7.0520
Å
α angle
110.50
°
β angle
90.00
°
γ angle
107.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5SmDy5
Nd
5.00 · 45.5%
Sm
1.00 · 9.1%
Dy
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2584
eV/atom
Formation energy
0.2553
eV/atom
Corrected total energy
-48.7958
eV
Raw total energy
-48.7958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
18.2562
Total magnetisation
0.4761
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Nd3Dy5 NdSm3Dy4 Nd

Computed at

2022-04-09 15:19:05.673501

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: agm003674485).

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 agm003674485
data_agm003674485
_cell_length_a     6.02521
_cell_length_b     9.97611
_cell_length_c     7.05198
_cell_angle_alpha  110.49645
_cell_angle_beta   90.00000
_cell_angle_gamma  107.57669
_cell_volume       375.84719
_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 0.82398 0.64796 0.06765 1.00000
  Nd2 Nd 0.82399 0.64798 0.57945 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.17601 0.35202 0.42055 1.00000
  Nd5 Nd 0.17602 0.35204 0.93235 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.66966 0.33932 0.17088 1.00000
  Dy2 Dy 0.62316 0.24633 0.62470 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.37684 0.75367 0.37530 1.00000
  Dy5 Dy 0.33034 0.66068 0.82912 1.00000
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