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Sr3Ag2Pt

Alexandria ALEX

Alex-ID: agm005706786 · Space group: Cmmm (#65)

Basic Information

Formula
Sr3Ag2Pt
Alex-ID
agm005706786
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
340.07
ų
Cell a
5.4070
Å
Cell b
8.5238
Å
Cell c
7.7804
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ag2Pt
Sr
6.00 · 50.0%
Ag
4.00 · 33.3%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.4374
eV/atom
Corrected total energy
-38.9664
eV
Raw total energy
-38.9664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
7.1263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Sr2AgPt SrAg

Computed at

2023-08-25 02:18:38.153437

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: agm005706786).

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 agm005706786
data_agm005706786
_cell_length_a     5.40698
_cell_length_b     8.52376
_cell_length_c     7.78040
_cell_angle_alpha  90.00060
_cell_angle_beta   90.00189
_cell_angle_gamma  71.50809
_cell_volume       340.06751
_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 0.82808 0.34395 0.76796 1.00000
  Sr2 Sr 0.49997 1.00000 0.23981 1.00000
  Sr3 Sr 0.17192 0.65605 0.23204 1.00000
  Sr4 Sr 0.82797 0.34395 0.23204 1.00000
  Sr5 Sr 0.17203 0.65605 0.76796 1.00000
  Sr6 Sr 0.50003 0.00000 0.76019 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Ag3 Ag 0.33429 0.33142 0.50000 1.00000
  Ag4 Ag 0.66571 0.66858 0.50000 1.00000
  Pt1 Pt 0.34024 0.31952 1.00000 1.00000
  Pt2 Pt 0.65976 0.68048 0.00000 1.00000
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