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Sr(BiPt)4

Alexandria ALEX

Alex-ID: agm003591663 · Space group: P4_2/n (#86)

Basic Information

Formula
Sr(BiPt)4
Alex-ID
agm003591663
Elements
3
Sites
18
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
491.57
ų
Cell a
5.5958
Å
Cell b
9.3726
Å
Cell c
9.3726
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(BiPt)4
Sr
2.00 · 11.1%
Bi
8.00 · 44.4%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0959
eV/atom
Formation energy
-0.3473
eV/atom
Corrected total energy
-89.3826
eV
Raw total energy
-89.3826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_177_spg86

Decomposition

Bi2Pt SrPt2

Computed at

2022-04-06 01:09:27.206296

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: agm003591663).

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 agm003591663
data_agm003591663
_cell_length_a     5.59584
_cell_length_b     9.37259
_cell_length_c     9.37259
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       491.56963
_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 0.50000 1.00000
  Bi1 Bi 0.40171 0.35201 0.88028 1.00000
  Bi2 Bi 0.90171 0.61972 0.85201 1.00000
  Bi3 Bi 0.40171 0.64799 0.11972 1.00000
  Bi4 Bi 0.09829 0.14799 0.61972 1.00000
  Bi5 Bi 0.59829 0.88028 0.64799 1.00000
  Bi6 Bi 0.09829 0.85201 0.38028 1.00000
  Bi7 Bi 0.90171 0.38028 0.14799 1.00000
  Bi8 Bi 0.59829 0.11972 0.35201 1.00000
  Pt1 Pt 0.59891 0.79722 0.36022 1.00000
  Pt2 Pt 0.59891 0.20278 0.63978 1.00000
  Pt3 Pt 0.09891 0.86022 0.70278 1.00000
  Pt4 Pt 0.90109 0.29722 0.86022 1.00000
  Pt5 Pt 0.90109 0.70278 0.13978 1.00000
  Pt6 Pt 0.40109 0.36022 0.20278 1.00000
  Pt7 Pt 0.40109 0.63978 0.79722 1.00000
  Pt8 Pt 0.09891 0.13978 0.29722 1.00000
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