Navigation

HEAS Data Platform · Materials Science Database

Ba6AgPt2

Alexandria ALEX

Alex-ID: agm005689537 · Space group: R3 (#146)

Basic Information

Formula
Ba6AgPt2
Alex-ID
agm005689537
Elements
3
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
428.09
ų
Cell a
8.0630
Å
Cell b
8.0630
Å
Cell c
8.9153
Å
α angle
63.12
°
β angle
63.12
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6AgPt2
Ba
6.00 · 66.7%
Ag
1.00 · 11.1%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.4547
eV/atom
Corrected total energy
-30.6557
eV
Raw total energy
-30.6557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1490_spg146

Decomposition

BaAg Ba2Pt Ba3Pt

Computed at

2023-07-06 09:50:35.438820

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: agm005689537).

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 agm005689537
data_agm005689537
_cell_length_a     8.06299
_cell_length_b     8.06299
_cell_length_c     8.91531
_cell_angle_alpha  63.11512
_cell_angle_beta   63.11514
_cell_angle_gamma  60.00001
_cell_volume       428.08779
_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 0.53304 0.22564 0.36200 1.00000
  Ba2 Ba 0.22564 0.87933 0.36200 1.00000
  Ba3 Ba 0.87933 0.53304 0.36200 1.00000
  Ba4 Ba 0.37462 0.68656 0.85809 1.00000
  Ba5 Ba 0.68656 0.08072 0.85809 1.00000
  Ba6 Ba 0.08072 0.37462 0.85809 1.00000
  Ag1 Ag 0.79389 0.79389 0.61832 1.00000
  Pt1 Pt 0.29110 0.29110 0.12669 1.00000
  Pt2 Pt 0.46941 0.46941 0.59178 1.00000
Get direct link