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SmSn2Sb2Pd7

Alexandria ALEX

Alex-ID: agm004592645 · Space group: C2/m (#12)

Basic Information

Formula
SmSn2Sb2Pd7
Alex-ID
agm004592645
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.32
ų
Cell a
4.0574
Å
Cell b
4.0574
Å
Cell c
15.4836
Å
α angle
87.29
°
β angle
87.29
°
γ angle
90.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSn2Sb2Pd7
Sm
1.00 · 8.3%
Sn
2.00 · 16.7%
Sb
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1872
eV/atom
Formation energy
-0.4716
eV/atom
Corrected total energy
-62.9829
eV
Raw total energy
-62.9829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

Sn2SbPd6 SmSbPd

Computed at

2022-06-26 04:02:07.482517

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: agm004592645).

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 agm004592645
data_agm004592645
_cell_length_a     4.05736
_cell_length_b     4.05736
_cell_length_c     15.48363
_cell_angle_alpha  87.29251
_cell_angle_beta   87.29251
_cell_angle_gamma  90.33891
_cell_volume       254.31726
_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
  Sn1 Sn 0.86382 0.86382 0.41449 1.00000
  Sn2 Sn 0.13618 0.13618 0.58551 1.00000
  Sb1 Sb 0.54746 0.54746 0.74904 1.00000
  Sb2 Sb 0.45254 0.45254 0.25096 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.37633 0.37633 0.42163 1.00000
  Pd3 Pd 0.62367 0.62367 0.57837 1.00000
  Pd4 Pd 0.97337 0.47405 0.14121 1.00000
  Pd5 Pd 0.47405 0.97337 0.14121 1.00000
  Pd6 Pd 0.52595 0.02663 0.85879 1.00000
  Pd7 Pd 0.02663 0.52595 0.85879 1.00000
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