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Nd4Sm3Dy8

Alexandria ALEX

Alex-ID: agm005706510 · Space group: R-3m (#166)

Basic Information

Formula
Nd4Sm3Dy8
Alex-ID
agm005706510
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
505.23
ų
Cell a
7.0034
Å
Cell b
7.0034
Å
Cell c
12.5630
Å
α angle
73.82
°
β angle
73.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sm3Dy8
Nd
4.00 · 26.7%
Sm
3.00 · 20.0%
Dy
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1321
eV/atom
Formation energy
0.1280
eV/atom
Corrected total energy
-68.1703
eV
Raw total energy
-68.1703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5924
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Nd3Dy5 NdSm3Dy4 Nd

Computed at

2023-06-29 18:25:08.805517

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: agm005706510).

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 agm005706510
data_agm005706510
_cell_length_a     7.00338
_cell_length_b     7.00339
_cell_length_c     12.56297
_cell_angle_alpha  73.81520
_cell_angle_beta   73.81520
_cell_angle_gamma  59.99995
_cell_volume       505.23290
_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
  Nd2 Nd 0.33634 0.33634 0.99098 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Nd4 Nd 0.66366 0.66366 0.00902 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.24542 0.24542 0.26373 1.00000
  Dy2 Dy 0.24830 0.75016 0.25139 1.00000
  Dy3 Dy 0.75016 0.75016 0.25139 1.00000
  Dy4 Dy 0.75016 0.24830 0.25139 1.00000
  Dy5 Dy 0.75458 0.75458 0.73627 1.00000
  Dy6 Dy 0.75170 0.24984 0.74861 1.00000
  Dy7 Dy 0.24984 0.24984 0.74861 1.00000
  Dy8 Dy 0.24984 0.75170 0.74861 1.00000
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