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BaInPt

Alexandria ALEX

Alex-ID: agm070148005 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
BaInPt
Alex-ID
agm070148005
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.26
ų
Cell a
6.3186
Å
Cell b
6.3186
Å
Cell c
7.9141
Å
α angle
56.63
°
β angle
123.37
°
γ angle
137.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaInPt
Ba
2.00 · 33.3%
In
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.6573
eV/atom
Corrected total energy
-25.5046
eV
Raw total energy
-25.5046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
3.3995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_604_spg12

Decomposition

BaInPt

Computed at

2025-04-14 10:44:01

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: agm070148005).

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 agm070148005
data_agm070148005
_cell_length_a     6.31857
_cell_length_b     6.31857
_cell_length_c     7.91412
_cell_angle_alpha  56.63147
_cell_angle_beta   123.36853
_cell_angle_gamma  137.52156
_cell_volume       172.26415
_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 0.57164 0.42836 0.31571 1.00000
  Ba2 Ba 0.42836 0.57164 0.68429 1.00000
  In1 In 0.20254 0.79746 0.09511 1.00000
  In2 In 0.79746 0.20254 0.90489 1.00000
  Pt1 Pt 0.86554 0.13446 0.31239 1.00000
  Pt2 Pt 0.13446 0.86554 0.68761 1.00000
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