Navigation

HEAS Data Platform · Materials Science Database

Ba(Sb2Pt3)2

Alexandria ALEX

Alex-ID: agm003661440 · Space group: I-42m (#121)

Basic Information

Formula
Ba(Sb2Pt3)2
Alex-ID
agm003661440
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
247.29
ų
Cell a
7.0374
Å
Cell b
7.0374
Å
Cell c
7.0374
Å
α angle
90.39
°
β angle
119.77
°
γ angle
119.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Sb2Pt3)2
Ba
1.00 · 9.1%
Sb
4.00 · 36.4%
Pt
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0952
eV/atom
Formation energy
-0.4346
eV/atom
Corrected total energy
-59.7209
eV
Raw total energy
-59.7209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Sb2Pt3 BaPt5 Ba(SbPt)2

Computed at

2022-04-08 12:51:54.231553

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: agm003661440).

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 agm003661440
data_agm003661440
_cell_length_a     7.03743
_cell_length_b     7.03743
_cell_length_c     7.03743
_cell_angle_alpha  90.39429
_cell_angle_beta   119.77262
_cell_angle_gamma  119.77262
_cell_volume       247.28994
_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
  Sb1 Sb 1.00000 0.13471 0.54810 1.00000
  Sb2 Sb 0.58661 0.45190 0.45190 1.00000
  Sb3 Sb 1.00000 0.54810 0.13471 1.00000
  Sb4 Sb 0.41339 0.86529 0.86529 1.00000
  Pt1 Pt 1.00000 0.77737 0.45238 1.00000
  Pt2 Pt 1.00000 0.45238 0.77737 1.00000
  Pt3 Pt 0.67501 0.22263 0.22263 1.00000
  Pt4 Pt 0.50000 0.00000 0.50000 1.00000
  Pt5 Pt 0.32499 0.54762 0.54762 1.00000
  Pt6 Pt 0.50000 0.50000 0.00000 1.00000
Get direct link