Navigation

HEAS Data Platform · Materials Science Database

Sm6Tc2Pd

Alexandria ALEX

Alex-ID: agm005806989 · Space group: Immm (#71)

Basic Information

Formula
Sm6Tc2Pd
Alex-ID
agm005806989
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
478.80
ų
Cell a
8.5388
Å
Cell b
8.5389
Å
Cell c
8.5389
Å
α angle
107.52
°
β angle
111.03
°
γ angle
109.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6Tc2Pd
Sm
12.00 · 66.7%
Tc
4.00 · 22.2%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.1541
eV/atom
Corrected total energy
-111.3065
eV
Raw total energy
-111.3065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
16.6609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Sm3Pd SmTc2 Sm

Computed at

2023-07-12 23:01:58.528798

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: agm005806989).

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 agm005806989
data_agm005806989
_cell_length_a     8.53884
_cell_length_b     8.53885
_cell_length_c     8.53887
_cell_angle_alpha  107.52144
_cell_angle_beta   111.03023
_cell_angle_gamma  109.88155
_cell_volume       478.80193
_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 0.56143 0.73912 0.82232 1.00000
  Sm2 Sm 0.43859 0.26089 0.17769 1.00000
  Sm3 Sm 0.08320 0.26089 0.82231 1.00000
  Sm4 Sm 0.91681 0.73912 0.17769 1.00000
  Sm5 Sm 0.80626 0.74178 0.54804 1.00000
  Sm6 Sm 0.19373 0.25823 0.45196 1.00000
  Sm7 Sm 0.19374 0.74178 0.93552 1.00000
  Sm8 Sm 0.80626 0.25824 0.06450 1.00000
  Sm9 Sm 0.68816 0.35549 0.66733 1.00000
  Sm10 Sm 0.31184 0.64452 0.33268 1.00000
  Sm11 Sm 0.31184 0.97916 0.66732 1.00000
  Sm12 Sm 0.68817 0.02084 0.33267 1.00000
  Tc1 Tc 0.50000 0.38622 0.88621 1.00000
  Tc2 Tc 0.50000 0.61378 0.11378 1.00000
  Tc3 Tc 0.67686 0.00000 0.67686 1.00000
  Tc4 Tc 0.32316 0.00000 0.32315 1.00000
  Pd1 Pd 0.99995 0.49993 0.49997 1.00000
  Pd2 Pd 0.00001 1.00000 1.00000 1.00000
Get direct link