Navigation

HEAS Data Platform · Materials Science Database

Sm6Y8Pd

Alexandria ALEX

Alex-ID: agm072967511 · Space group: R-3 (#148)

Basic Information

Formula
Sm6Y8Pd
Alex-ID
agm072967511
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
488.36
ų
Cell a
8.2064
Å
Cell b
8.2064
Å
Cell c
8.2064
Å
α angle
72.39
°
β angle
72.39
°
γ angle
72.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Y8Pd
Sm
6.00 · 40.0%
Y
8.00 · 53.3%
Pd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
-0.0520
eV/atom
Corrected total energy
-86.0190
eV
Raw total energy
-86.0190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Sm2Y SmY2 Y3Pd

Computed at

2024-10-08 12:20:06.591880

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: agm072967511).

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 agm072967511
data_agm072967511
_cell_length_a     8.20644
_cell_length_b     8.20644
_cell_length_c     8.20644
_cell_angle_alpha  72.39180
_cell_angle_beta   72.39180
_cell_angle_gamma  72.39180
_cell_volume       488.36483
_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
  Sm1 Sm 0.17964 0.60858 0.45888 1.00000
  Sm2 Sm 0.45888 0.17964 0.60858 1.00000
  Sm3 Sm 0.60858 0.45888 0.17964 1.00000
  Sm4 Sm 0.82036 0.39142 0.54112 1.00000
  Sm5 Sm 0.54112 0.82036 0.39142 1.00000
  Sm6 Sm 0.39142 0.54112 0.82036 1.00000
  Y1 Y 0.24955 0.24955 0.24955 1.00000
  Y2 Y 0.75045 0.75045 0.75045 1.00000
  Y3 Y 0.88319 0.04367 0.34204 1.00000
  Y4 Y 0.34204 0.88319 0.04367 1.00000
  Y5 Y 0.04367 0.34204 0.88319 1.00000
  Y6 Y 0.11681 0.95633 0.65796 1.00000
  Y7 Y 0.65796 0.11681 0.95633 1.00000
  Y8 Y 0.95633 0.65796 0.11681 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link