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Sm3In2Pd7

Alexandria ALEX

Alex-ID: agm024611069 · Space group: R-3m (#166)

Basic Information

Formula
Sm3In2Pd7
Alex-ID
agm024611069
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
241.36
ų
Cell a
9.3471
Å
Cell b
9.3471
Å
Cell c
9.3471
Å
α angle
35.12
°
β angle
35.12
°
γ angle
35.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3In2Pd7
Sm
3.00 · 25.0%
In
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
-0.6830
eV/atom
Corrected total energy
-64.2556
eV
Raw total energy
-64.2556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Sm8InPd24 Sm2InPd2 SmInPd2

Computed at

2025-05-17 08:32:39

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: agm024611069).

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 agm024611069
data_agm024611069
_cell_length_a     9.34715
_cell_length_b     9.34715
_cell_length_c     9.34715
_cell_angle_alpha  35.11838
_cell_angle_beta   35.11838
_cell_angle_gamma  35.11838
_cell_volume       241.35625
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.13916 0.13916 0.13916 1.00000
  Sm3 Sm 0.86084 0.86084 0.86084 1.00000
  In1 In 0.33353 0.33353 0.33353 1.00000
  In2 In 0.66647 0.66647 0.66647 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.08137 0.58691 0.58691 1.00000
  Pd3 Pd 0.58691 0.58691 0.08137 1.00000
  Pd4 Pd 0.58691 0.08137 0.58691 1.00000
  Pd5 Pd 0.91863 0.41309 0.41309 1.00000
  Pd6 Pd 0.41309 0.91863 0.41309 1.00000
  Pd7 Pd 0.41309 0.41309 0.91863 1.00000
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