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Sr6PtRh

Alexandria ALEX

Alex-ID: agm108683022 · Space group: P312 (#149)

Basic Information

Formula
Sr6PtRh
Alex-ID
agm108683022
Elements
3
Sites
8
Space group
P312 (#149)
Crystal system
trigonal
Volume
332.87
ų
Cell a
7.3651
Å
Cell b
7.3651
Å
Cell c
7.0857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6PtRh
Sr
6.00 · 75.0%
Pt
1.00 · 12.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.3699
eV/atom
Corrected total energy
-26.5361
eV
Raw total energy
-26.5361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Sr4Pt Sr5Rh2 Sr7Pt3

Computed at

2025-07-01 12:00:55

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: agm108683022).

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 agm108683022
data_agm108683022
_cell_length_a     7.36509
_cell_length_b     7.36509
_cell_length_c     7.08572
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       332.86645
_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 0.65705 0.99739 0.25322 1.00000
  Sr2 Sr 0.00261 0.65966 0.25322 1.00000
  Sr3 Sr 0.34034 0.34295 0.25322 1.00000
  Sr4 Sr 0.00261 0.34295 0.74678 1.00000
  Sr5 Sr 0.65705 0.65966 0.74678 1.00000
  Sr6 Sr 0.34034 0.99739 0.74678 1.00000
  Pt1 Pt 0.66667 0.33333 0.00000 1.00000
  Rh1 Rh 0.33333 0.66667 0.50000 1.00000
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