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Ba3Bi4Pt3

Alexandria ALEX

Alex-ID: agm003374953 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Ba3Bi4Pt3
Alex-ID
agm003374953
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
614.56
ų
Cell a
9.2767
Å
Cell b
9.2767
Å
Cell c
9.2767
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Bi4Pt3
Ba
6.00 · 30.0%
Bi
8.00 · 40.0%
Pt
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-0.5877
eV/atom
Corrected total energy
-90.8654
eV
Raw total energy
-90.8654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

BaBiPt BaBi2Pt

Computed at

2022-02-08 22:14:47.918008

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: agm003374953).

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 agm003374953
data_agm003374953
_cell_length_a     9.27673
_cell_length_b     9.27673
_cell_length_c     9.27673
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       614.55881
_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
  Ba1 Ba 0.62500 0.75000 0.87500 1.00000
  Ba2 Ba 0.87500 0.25000 0.62500 1.00000
  Ba3 Ba 0.12500 0.37500 0.25000 1.00000
  Ba4 Ba 0.37500 0.12500 0.75000 1.00000
  Ba5 Ba 0.25000 0.87500 0.12500 1.00000
  Ba6 Ba 0.75000 0.62500 0.37500 1.00000
  Bi1 Bi 0.00000 0.00000 0.34752 1.00000
  Bi2 Bi 0.50000 0.34752 0.50000 1.00000
  Bi3 Bi 0.65248 0.15248 0.15248 1.00000
  Bi4 Bi 0.00000 0.00000 0.84752 1.00000
  Bi5 Bi 0.84752 0.50000 0.00000 1.00000
  Bi6 Bi 0.50000 0.84752 0.50000 1.00000
  Bi7 Bi 0.34752 0.50000 0.00000 1.00000
  Bi8 Bi 0.15248 0.65248 0.65248 1.00000
  Pt1 Pt 0.12500 0.75000 0.37500 1.00000
  Pt2 Pt 0.37500 0.25000 0.12500 1.00000
  Pt3 Pt 0.62500 0.87500 0.25000 1.00000
  Pt4 Pt 0.87500 0.62500 0.75000 1.00000
  Pt5 Pt 0.25000 0.37500 0.62500 1.00000
  Pt6 Pt 0.75000 0.12500 0.87500 1.00000
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