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Ba2Bi2Pt

Alexandria ALEX

Alex-ID: agm002959901 · Space group: P4/mbm (#127)

Basic Information

Formula
Ba2Bi2Pt
Alex-ID
agm002959901
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
338.32
ų
Cell a
7.8711
Å
Cell b
7.8711
Å
Cell c
5.4608
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Bi2Pt
Bi
4.00 · 40.0%
Pt
2.00 · 20.0%
Ba
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2168
eV/atom
Formation energy
-0.5825
eV/atom
Corrected total energy
-41.2161
eV
Raw total energy
-41.2161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
3.9361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

BaBiPt BaBi

Computed at

2017-11-05 21:48:10

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: agm002959901).

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 agm002959901
data_agm002959901
_cell_length_a     7.87107
_cell_length_b     7.87107
_cell_length_c     5.46078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.31580
_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 0.35110 0.85110 0.00000 1.00000
  Bi2 Bi 0.85110 0.64890 0.00000 1.00000
  Bi3 Bi 0.64890 0.14890 0.00000 1.00000
  Bi4 Bi 0.14890 0.35110 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Ba1 Ba 0.16844 0.66844 0.50000 1.00000
  Ba2 Ba 0.66844 0.83156 0.50000 1.00000
  Ba3 Ba 0.83156 0.33156 0.50000 1.00000
  Ba4 Ba 0.33156 0.16844 0.50000 1.00000
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