Navigation

HEAS Data Platform · Materials Science Database

BaPt3

Alexandria ALEX

Alex-ID: agm005489447 · Space group: Pm-3n (#223)

Basic Information

Formula
BaPt3
Alex-ID
agm005489447
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
173.65
ų
Cell a
5.5790
Å
Cell b
5.5790
Å
Cell c
5.5790
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPt3
Ba
2.00 · 25.0%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.8684
eV/atom
Formation energy
0.2778
eV/atom
Corrected total energy
-38.1516
eV
Raw total energy
-38.1516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0515
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

BaPt3

Computed at

2023-03-18 08:37:16.057651

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: agm005489447).

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 agm005489447
data_agm005489447
_cell_length_a     5.57901
_cell_length_b     5.57901
_cell_length_c     5.57901
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       173.64845
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.25000 0.50000 1.00000
  Pt2 Pt 0.00000 0.75000 0.50000 1.00000
  Pt3 Pt 0.25000 0.50000 0.00000 1.00000
  Pt4 Pt 0.50000 0.00000 0.25000 1.00000
  Pt5 Pt 0.50000 0.00000 0.75000 1.00000
  Pt6 Pt 0.75000 0.50000 0.00000 1.00000
Get direct link