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Sr3(InPt2)2

Alexandria ALEX

Alex-ID: agm005668459 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(InPt2)2
Alex-ID
agm005668459
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.31
ų
Cell a
4.6119
Å
Cell b
5.9695
Å
Cell c
9.0790
Å
α angle
98.87
°
β angle
90.00
°
γ angle
112.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(InPt2)2
Sr
3.00 · 33.3%
In
2.00 · 22.2%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.7367
eV/atom
Corrected total energy
-41.5907
eV
Raw total energy
-41.5907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
4.4755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_32_spg12

Decomposition

SrInPt SrPt2

Computed at

2023-06-29 00:02:11.714739

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: agm005668459).

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 agm005668459
data_agm005668459
_cell_length_a     4.61193
_cell_length_b     5.96953
_cell_length_c     9.07898
_cell_angle_alpha  98.86820
_cell_angle_beta   90.00000
_cell_angle_gamma  112.72381
_cell_volume       227.30930
_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 0.37687 0.75374 0.61654 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.62313 0.24626 0.38346 1.00000
  In1 In 0.31716 0.63433 0.22350 1.00000
  In2 In 0.68284 0.36567 0.77650 1.00000
  Pt1 Pt 0.73089 0.46179 0.08672 1.00000
  Pt2 Pt 0.08526 0.17052 0.62921 1.00000
  Pt3 Pt 0.91474 0.82948 0.37079 1.00000
  Pt4 Pt 0.26911 0.53821 0.91328 1.00000
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