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Sr2Ga3Pt

Alexandria ALEX

Alex-ID: agm003427830 · Space group: Fmmm (#69)

Basic Information

Formula
Sr2Ga3Pt
Alex-ID
agm003427830
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
306.39
ų
Cell a
6.3414
Å
Cell b
6.3414
Å
Cell c
8.8124
Å
α angle
110.50
°
β angle
110.50
°
γ angle
91.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ga3Pt
Sr
4.00 · 33.3%
Ga
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.6237
eV/atom
Corrected total energy
-44.5948
eV
Raw total energy
-44.5948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0343
eV
DOS at Fermi level
7.0280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

SrGaPt SrGa2

Computed at

2022-02-13 04:45:50.213700

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: agm003427830).

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 agm003427830
data_agm003427830
_cell_length_a     6.34141
_cell_length_b     6.34141
_cell_length_c     8.81240
_cell_angle_alpha  110.49597
_cell_angle_beta   110.49597
_cell_angle_gamma  91.53830
_cell_volume       306.38699
_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 0.75000 0.25000 0.50000 1.00000
  Sr2 Sr 0.73680 0.26320 0.00000 1.00000
  Sr3 Sr 0.25000 0.75000 0.50000 1.00000
  Sr4 Sr 0.26320 0.73680 0.00000 1.00000
  Ga1 Ga 0.83469 0.83469 0.17071 1.00000
  Ga2 Ga 0.66398 0.66398 0.82929 1.00000
  Ga3 Ga 0.16531 0.16531 0.82929 1.00000
  Ga4 Ga 0.33602 0.33602 0.17071 1.00000
  Ga5 Ga 0.16907 0.16907 0.33813 1.00000
  Ga6 Ga 0.83093 0.83093 0.66187 1.00000
  Pt1 Pt 0.66585 0.66585 0.33170 1.00000
  Pt2 Pt 0.33415 0.33415 0.66830 1.00000
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