Navigation

HEAS Data Platform · Materials Science Database

SrGa2PtRh

Alexandria ALEX

Alex-ID: agm005017986 · Space group: I-4m2 (#119)

Basic Information

Formula
SrGa2PtRh
Alex-ID
agm005017986
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
98.98
ų
Cell a
4.2833
Å
Cell b
4.2833
Å
Cell c
6.1869
Å
α angle
110.25
°
β angle
110.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrGa2PtRh
Sr
1.00 · 20.0%
Ga
2.00 · 40.0%
Pt
1.00 · 20.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.7574
eV/atom
Corrected total energy
-24.9745
eV
Raw total energy
-24.9745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Sr2Ga4Pt3Rh Sr(GaRh)2

Computed at

2022-07-04 06:37:26.295637

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: agm005017986).

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 agm005017986
data_agm005017986
_cell_length_a     4.28331
_cell_length_b     4.28331
_cell_length_c     6.18687
_cell_angle_alpha  110.25270
_cell_angle_beta   110.25270
_cell_angle_gamma  90.00000
_cell_volume       98.97734
_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
  Ga1 Ga 0.62761 0.62761 0.25522 1.00000
  Ga2 Ga 0.37239 0.37239 0.74478 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
Get direct link