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SmZnSi2Pt5

Alexandria ALEX

Alex-ID: agm005168987 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SmZnSi2Pt5
Alex-ID
agm005168987
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
172.28
ų
Cell a
4.0662
Å
Cell b
4.0662
Å
Cell c
10.4200
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZnSi2Pt5
Sm
1.00 · 11.1%
Zn
1.00 · 11.1%
Si
2.00 · 22.2%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1904
eV/atom
Formation energy
-0.6908
eV/atom
Corrected total energy
-53.5050
eV
Raw total energy
-53.5050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

ZnPt Sm2Si4Pt7 Sm3Si11Pt23 SmSiPt3

Computed at

2023-01-19 13:52:43.631678

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: agm005168987).

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 agm005168987
data_agm005168987
_cell_length_a     4.06619
_cell_length_b     4.06619
_cell_length_c     10.42001
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.28356
_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 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.27474 1.00000
  Si2 Si 0.50000 0.50000 0.72526 1.00000
  Pt1 Pt 0.00000 0.50000 0.15822 1.00000
  Pt2 Pt 0.50000 0.00000 0.15822 1.00000
  Pt3 Pt 0.00000 0.50000 0.84178 1.00000
  Pt4 Pt 0.50000 0.00000 0.84178 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
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