Navigation

HEAS Data Platform · Materials Science Database

Nd8Sm3Dy4

Alexandria ALEX

Alex-ID: agm005706516 · Space group: R-3m (#166)

Basic Information

Formula
Nd8Sm3Dy4
Alex-ID
agm005706516
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
518.26
ų
Cell a
7.0591
Å
Cell b
7.0591
Å
Cell c
12.6819
Å
α angle
73.84
°
β angle
73.84
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Sm3Dy4
Nd
8.00 · 53.3%
Sm
3.00 · 20.0%
Dy
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1608
eV/atom
Formation energy
0.1583
eV/atom
Corrected total energy
-68.3902
eV
Raw total energy
-68.3902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6531
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

NdSm3Dy4 Nd

Computed at

2023-06-29 18:31:53.515246

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: agm005706516).

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 agm005706516
data_agm005706516
_cell_length_a     7.05912
_cell_length_b     7.05912
_cell_length_c     12.68190
_cell_angle_alpha  73.84019
_cell_angle_beta   73.84019
_cell_angle_gamma  59.99998
_cell_volume       518.25603
_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 0.24646 0.24646 0.26062 1.00000
  Nd2 Nd 0.24932 0.75106 0.24857 1.00000
  Nd3 Nd 0.75106 0.75106 0.24857 1.00000
  Nd4 Nd 0.75106 0.24932 0.24857 1.00000
  Nd5 Nd 0.75354 0.75354 0.73938 1.00000
  Nd6 Nd 0.75068 0.24894 0.75143 1.00000
  Nd7 Nd 0.24894 0.24894 0.75143 1.00000
  Nd8 Nd 0.24894 0.75068 0.75143 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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.33543 0.33543 0.99371 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 0.66457 0.66457 0.00629 1.00000
Get direct link