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Sr2PtRh3

Alexandria ALEX

Alex-ID: agm033478047 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr2PtRh3
Alex-ID
agm033478047
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
117.90
ų
Cell a
5.5102
Å
Cell b
5.5102
Å
Cell c
5.5102
Å
α angle
59.85
°
β angle
59.85
°
γ angle
59.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2PtRh3
Sr
2.00 · 33.3%
Pt
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4378
eV/atom
Corrected total energy
-34.1484
eV
Raw total energy
-34.1484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3010
Total magnetisation
0.0040
μB

Additional Information

Prototype ID

AB2C3_2032_spg146

Decomposition

Sr2PtRh3

Computed at

2025-04-15 09:44:32

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: agm033478047).

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 agm033478047
data_agm033478047
_cell_length_a     5.51022
_cell_length_b     5.51022
_cell_length_c     5.51022
_cell_angle_alpha  59.85211
_cell_angle_beta   59.85211
_cell_angle_gamma  59.85211
_cell_volume       117.90500
_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 0.37556 0.37556 0.37556 1.00000
  Sr2 Sr 0.62444 0.62444 0.62444 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
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