Navigation

HEAS Data Platform · Materials Science Database

Nd5(SmDy)3

Alexandria ALEX

Alex-ID: agm005685829 · Space group: P-62m (#189)

Basic Information

Formula
Nd5(SmDy)3
Alex-ID
agm005685829
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
388.27
ų
Cell a
3.4669
Å
Cell b
11.3718
Å
Cell c
11.3718
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5(SmDy)3
Nd
5.00 · 45.5%
Sm
3.00 · 27.3%
Dy
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3188
eV/atom
Formation energy
0.3161
eV/atom
Corrected total energy
-48.3663
eV
Raw total energy
-48.3663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

Nd3Sm5 NdSm3Dy4 Nd

Computed at

2023-06-23 01:05:14.728949

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: agm005685829).

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 agm005685829
data_agm005685829
_cell_length_a     3.46694
_cell_length_b     11.37182
_cell_length_c     11.37183
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99982
_cell_volume       388.27336
_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 0.50000 0.66667 0.33333 1.00000
  Nd2 Nd 0.50000 0.33333 0.66667 1.00000
  Nd3 Nd 0.50000 0.33826 1.00000 1.00000
  Nd4 Nd 0.50000 0.66174 0.66174 1.00000
  Nd5 Nd 0.50000 0.00000 0.33826 1.00000
  Sm1 Sm 0.00000 0.59693 0.00000 1.00000
  Sm2 Sm 0.00000 1.00000 0.59693 1.00000
  Sm3 Sm 1.00000 0.40307 0.40307 1.00000
  Dy1 Dy 0.50000 0.84085 0.00000 1.00000
  Dy2 Dy 0.50000 0.15915 0.15915 1.00000
  Dy3 Dy 0.50000 1.00000 0.84085 1.00000
Get direct link