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Sr2SmPt4Pb3

Alexandria ALEX

Alex-ID: agm004520135 · Space group: P-4m2 (#115)

Basic Information

Formula
Sr2SmPt4Pb3
Alex-ID
agm004520135
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
263.65
ų
Cell a
4.8183
Å
Cell b
4.8183
Å
Cell c
11.3564
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2SmPt4Pb3
Sr
2.00 · 20.0%
Sm
1.00 · 10.0%
Pt
4.00 · 40.0%
Pb
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1318
eV/atom
Formation energy
-0.5967
eV/atom
Corrected total energy
-49.5470
eV
Raw total energy
-49.5470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

Sm2Pt2Pb SrPtPb SrPtPb2 Sm15Pt32

Computed at

2022-06-21 22:19:38.902672

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: agm004520135).

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 agm004520135
data_agm004520135
_cell_length_a     4.81829
_cell_length_b     4.81829
_cell_length_c     11.35642
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.64948
_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
  Sr1 Sr 0.50000 0.00000 0.21906 1.00000
  Sr2 Sr 0.00000 0.50000 0.78094 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.64039 1.00000
  Pt4 Pt 0.00000 0.50000 0.35961 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.50000 0.00000 0.87937 1.00000
  Pb3 Pb 0.00000 0.50000 0.12063 1.00000
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