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Sr(AsPt)2

Alexandria ALEX

Alex-ID: agm002136116 · Space group: P-1 (#2)

Basic Information

Formula
Sr(AsPt)2
Alex-ID
agm002136116
Elements
3
Sites
5
Space group
P-1 (#2)
Crystal system
triclinic
Volume
105.86
ų
Cell a
4.5665
Å
Cell b
4.5120
Å
Cell c
6.0344
Å
α angle
111.70
°
β angle
107.70
°
γ angle
97.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(AsPt)2
Sr
1.00 · 20.0%
As
2.00 · 40.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
-0.7149
eV/atom
Corrected total energy
-26.7391
eV
Raw total energy
-26.7391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0941
eV
DOS at Fermi level
2.3350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_15_spg69

Decomposition

SrAsPt Sr2Pt7 Sr(As3Pt2)2

Computed at

2018-05-22 11:13:52

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: agm002136116).

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 agm002136116
data_agm002136116
_cell_length_a     4.56648
_cell_length_b     4.51197
_cell_length_c     6.03443
_cell_angle_alpha  111.69510
_cell_angle_beta   107.70093
_cell_angle_gamma  97.45887
_cell_volume       105.85550
_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 0.99999 0.00001 1.00000 1.00000
  As1 As 0.69810 0.66561 0.27989 1.00000
  As2 As 0.30188 0.33441 0.72012 1.00000
  Pt1 Pt 0.30677 0.72713 0.51669 1.00000
  Pt2 Pt 0.69321 0.27289 0.48331 1.00000
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