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Nd8SmDy5

Alexandria ALEX

Alex-ID: agm006111876 · Space group: I-4 (#82)

Basic Information

Formula
Nd8SmDy5
Alex-ID
agm006111876
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
487.15
ų
Cell a
8.5837
Å
Cell b
8.6052
Å
Cell c
8.5837
Å
α angle
111.28
°
β angle
105.64
°
γ angle
111.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8SmDy5
Nd
8.00 · 57.1%
Sm
1.00 · 7.1%
Dy
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2473
eV/atom
Formation energy
0.2448
eV/atom
Corrected total energy
-62.4936
eV
Raw total energy
-62.4936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
20.7094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_147_spg82

Decomposition

Nd3Dy5 NdSm3Dy4 Nd

Computed at

2023-08-11 05:07:18.655458

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: agm006111876).

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 agm006111876
data_agm006111876
_cell_length_a     8.58366
_cell_length_b     8.60515
_cell_length_c     8.58366
_cell_angle_alpha  111.28113
_cell_angle_beta   105.63845
_cell_angle_gamma  111.44776
_cell_volume       487.14696
_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 0.16631 0.73410 0.07420 1.00000
  Nd2 Nd 0.92635 0.09069 0.65854 1.00000
  Nd3 Nd 0.72778 0.25719 0.33202 1.00000
  Nd4 Nd 0.66842 0.39553 0.92465 1.00000
  Nd5 Nd 0.52912 0.60447 0.27289 1.00000
  Nd6 Nd 0.56785 0.90931 0.83567 1.00000
  Nd7 Nd 0.34010 0.26591 0.43222 1.00000
  Nd8 Nd 0.07484 0.74281 0.47059 1.00000
  Sm1 Sm 0.25021 0.50000 0.75021 1.00000
  Dy1 Dy 0.03566 0.31371 0.13143 1.00000
  Dy2 Dy 0.86818 0.90380 0.18108 1.00000
  Dy3 Dy 0.81772 0.68628 0.72194 1.00000
  Dy4 Dy 0.50019 0.00000 0.50019 1.00000
  Dy5 Dy 0.27728 0.09620 0.96437 1.00000
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