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SrSi2PtRh

Alexandria ALEX

Alex-ID: agm005017828 · Space group: I-4m2 (#119)

Basic Information

Formula
SrSi2PtRh
Alex-ID
agm005017828
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
90.84
ų
Cell a
4.1689
Å
Cell b
4.1689
Å
Cell c
6.0006
Å
α angle
110.33
°
β angle
110.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSi2PtRh
Sr
1.00 · 20.0%
Si
2.00 · 40.0%
Pt
1.00 · 20.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.8715
eV/atom
Corrected total energy
-30.3326
eV
Raw total energy
-30.3326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

SrSiPt SiRh

Computed at

2022-07-05 03:40:51.123074

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: agm005017828).

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 agm005017828
data_agm005017828
_cell_length_a     4.16891
_cell_length_b     4.16891
_cell_length_c     6.00058
_cell_angle_alpha  110.32687
_cell_angle_beta   110.32687
_cell_angle_gamma  90.00000
_cell_volume       90.83683
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.62563 0.62563 0.25127 1.00000
  Si2 Si 0.37437 0.37437 0.74873 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
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