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Bi3SbPt4

Alexandria ALEX

Alex-ID: agm003559040 · Space group: Imm2 (#44)

Basic Information

Formula
Bi3SbPt4
Alex-ID
agm003559040
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
193.43
ų
Cell a
6.6203
Å
Cell b
6.6203
Å
Cell c
6.6203
Å
α angle
86.75
°
β angle
114.70
°
γ angle
129.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi3SbPt4
Bi
3.00 · 37.5%
Sb
1.00 · 12.5%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
-0.1371
eV/atom
Corrected total energy
-41.2144
eV
Raw total energy
-41.2144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
4.5054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_389_spg44

Decomposition

Bi2SbPt3 BiPt

Computed at

2022-03-23 00:24:33.395331

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: agm003559040).

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 agm003559040
data_agm003559040
_cell_length_a     6.62034
_cell_length_b     6.62034
_cell_length_c     6.62034
_cell_angle_alpha  86.75254
_cell_angle_beta   114.70283
_cell_angle_gamma  129.69767
_cell_volume       193.43187
_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
  Bi1 Bi 0.60390 0.26817 0.87207 1.00000
  Bi2 Bi 0.91363 0.00000 0.91363 1.00000
  Bi3 Bi 0.60390 0.73183 0.33573 1.00000
  Sb1 Sb 0.07300 0.50000 0.57300 1.00000
  Pt1 Pt 0.21844 0.74721 0.96566 1.00000
  Pt2 Pt 0.21844 0.25279 0.47123 1.00000
  Pt3 Pt 0.50385 0.24400 0.25985 1.00000
  Pt4 Pt 0.01584 0.75600 0.25984 1.00000
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