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Sr6AgPt2

Alexandria ALEX

Alex-ID: agm005694920 · Space group: P-31m (#162)

Basic Information

Formula
Sr6AgPt2
Alex-ID
agm005694920
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
361.93
ų
Cell a
7.2070
Å
Cell b
7.6150
Å
Cell c
7.6150
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6AgPt2
Sr
6.00 · 66.7%
Ag
1.00 · 11.1%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.4944
eV/atom
Corrected total energy
-29.6142
eV
Raw total energy
-29.6142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4_spg162

Decomposition

Sr4Pt Sr7Pt3 SrAg

Computed at

2023-07-09 15:01:40.636752

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: agm005694920).

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 agm005694920
data_agm005694920
_cell_length_a     7.20697
_cell_length_b     7.61501
_cell_length_c     7.61501
_cell_angle_alpha  119.99940
_cell_angle_beta   90.00025
_cell_angle_gamma  90.00025
_cell_volume       361.93197
_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
  Sr1 Sr 0.73519 0.65431 0.65431 1.00000
  Sr2 Sr 0.26481 0.65430 0.99999 1.00000
  Sr3 Sr 0.26481 0.99999 0.65430 1.00000
  Sr4 Sr 0.73519 0.34570 0.00001 1.00000
  Sr5 Sr 0.26481 0.34569 0.34569 1.00000
  Sr6 Sr 0.73519 0.00001 0.34570 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.66667 0.33333 1.00000
  Pt2 Pt 0.50000 0.33333 0.66667 1.00000
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