Navigation

HEAS Data Platform · Materials Science Database

Ba6PtAu2S

Alexandria ALEX

Alex-ID: agm004956367 · Space group: R3 (#146)

Basic Information

Formula
Ba6PtAu2S
Alex-ID
agm004956367
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
428.61
ų
Cell a
8.0940
Å
Cell b
8.0951
Å
Cell c
8.8854
Å
α angle
62.88
°
β angle
62.88
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6PtAu2S
Ba
6.00 · 60.0%
Pt
1.00 · 10.0%
Au
2.00 · 20.0%
S
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
-0.9059
eV/atom
Corrected total energy
-37.3653
eV
Raw total energy
-36.7019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
7.0343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Ba8Pt3Au Ba6PtAu2 BaAu BaS

Computed at

2022-08-03 03:09:43.789435

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: agm004956367).

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 agm004956367
data_agm004956367
_cell_length_a     8.09400
_cell_length_b     8.09514
_cell_length_c     8.88541
_cell_angle_alpha  62.88220
_cell_angle_beta   62.88073
_cell_angle_gamma  59.97351
_cell_volume       428.60521
_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 0.58981 0.21461 0.25960 1.00000
  Ba2 Ba 0.21477 0.93588 0.25937 1.00000
  Ba3 Ba 0.93577 0.58996 0.25954 1.00000
  Ba4 Ba 0.43684 0.71758 0.75350 1.00000
  Ba5 Ba 0.71775 0.09201 0.75329 1.00000
  Ba6 Ba 0.09220 0.43685 0.75345 1.00000
  Pt1 Pt 0.82613 0.82596 0.52174 1.00000
  Au1 Au 0.51300 0.51301 0.46105 1.00000
  Au2 Au 0.01018 0.01051 0.96911 1.00000
  S1 S 0.32512 0.32523 0.02453 1.00000
Get direct link