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Sr3Ga8Ru3

Alexandria ALEX

Alex-ID: agm008293098 · Space group: Immm (#71)

Basic Information

Formula
Sr3Ga8Ru3
Alex-ID
agm008293098
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
287.07
ų
Cell a
8.5012
Å
Cell b
8.5012
Å
Cell c
8.5012
Å
α angle
150.12
°
β angle
106.91
°
γ angle
80.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ga8Ru3
Sr
3.00 · 21.4%
Ga
8.00 · 57.1%
Ru
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-0.3261
eV/atom
Corrected total energy
-61.6954
eV
Raw total energy
-61.6954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0410
eV
DOS at Fermi level
6.5549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_29_spg71

Decomposition

SrGa3Ru SrGa3Ru2 SrGa2

Computed at

2024-05-29 03:47:35.924560

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: agm008293098).

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 agm008293098
data_agm008293098
_cell_length_a     8.50116
_cell_length_b     8.50116
_cell_length_c     8.50116
_cell_angle_alpha  150.11772
_cell_angle_beta   106.91260
_cell_angle_gamma  80.91129
_cell_volume       287.07165
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.81279 0.81279 0.00000 1.00000
  Sr3 Sr 0.18721 0.18721 0.00000 1.00000
  Ga1 Ga 0.90676 0.61252 0.29424 1.00000
  Ga2 Ga 0.09324 0.38748 0.70576 1.00000
  Ga3 Ga 0.31828 0.61252 0.70576 1.00000
  Ga4 Ga 0.68172 0.38748 0.29424 1.00000
  Ga5 Ga 0.18418 0.83636 0.34782 1.00000
  Ga6 Ga 0.81582 0.16364 0.65218 1.00000
  Ga7 Ga 0.48854 0.83636 0.65218 1.00000
  Ga8 Ga 0.51146 0.16364 0.34782 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.21710 0.00000 0.21710 1.00000
  Ru3 Ru 0.78290 0.00000 0.78290 1.00000
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