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Sr5BiPt2

Alexandria ALEX

Alex-ID: agm045281916 · Space group: I4/mcm (#140)

Basic Information

Formula
Sr5BiPt2
Alex-ID
agm045281916
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
539.84
ų
Cell a
9.7456
Å
Cell b
9.7456
Å
Cell c
9.7456
Å
α angle
129.32
°
β angle
129.32
°
γ angle
74.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5BiPt2
Sr
10.00 · 62.5%
Bi
2.00 · 12.5%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.7576
eV/atom
Corrected total energy
-61.1300
eV
Raw total energy
-61.1300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Sr5Bi3 Sr3Pt2 Sr7Pt3

Computed at

2024-10-26 04:43:09.547740

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: agm045281916).

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 agm045281916
data_agm045281916
_cell_length_a     9.74560
_cell_length_b     9.74560
_cell_length_c     9.74560
_cell_angle_alpha  129.32117
_cell_angle_beta   129.32117
_cell_angle_gamma  74.49435
_cell_volume       539.83774
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Sr3 Sr 0.19915 0.03794 0.50000 1.00000
  Sr4 Sr 0.80085 0.96206 0.50000 1.00000
  Sr5 Sr 0.53794 0.69915 0.50000 1.00000
  Sr6 Sr 0.69915 0.19915 0.16121 1.00000
  Sr7 Sr 0.96206 0.46206 0.16121 1.00000
  Sr8 Sr 0.46206 0.30085 0.50000 1.00000
  Sr9 Sr 0.30085 0.80085 0.83879 1.00000
  Sr10 Sr 0.03794 0.53794 0.83879 1.00000
  Bi1 Bi 0.75000 0.75000 0.00000 1.00000
  Bi2 Bi 0.25000 0.25000 0.00000 1.00000
  Pt1 Pt 0.87698 0.62302 0.50000 1.00000
  Pt2 Pt 0.12302 0.37698 0.50000 1.00000
  Pt3 Pt 0.37698 0.87698 0.25396 1.00000
  Pt4 Pt 0.62302 0.12302 0.74604 1.00000
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