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Ga2SnRu3

Alexandria ALEX

Alex-ID: agm032240932 · Space group: Cmmm (#65)

Basic Information

Formula
Ga2SnRu3
Alex-ID
agm032240932
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
178.96
ų
Cell a
6.9265
Å
Cell b
6.9265
Å
Cell c
6.2018
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2SnRu3
Ga
4.00 · 33.3%
Sn
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.2200
eV/atom
Corrected total energy
-78.4186
eV
Raw total energy
-78.4186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0880
eV
DOS at Fermi level
12.8155
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Sn7Ru3 Ru Ga2Ru

Computed at

2025-04-14 01:05:37

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: agm032240932).

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 agm032240932
data_agm032240932
_cell_length_a     6.92652
_cell_length_b     6.92652
_cell_length_c     6.20185
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.02633
_cell_volume       178.95745
_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
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.33195 0.66805 0.50000 1.00000
  Ga4 Ga 0.66805 0.33195 0.50000 1.00000
  Sn1 Sn 0.33603 0.66397 0.00000 1.00000
  Sn2 Sn 0.66397 0.33603 0.00000 1.00000
  Ru1 Ru 0.83583 0.16417 0.74141 1.00000
  Ru2 Ru 0.50000 0.50000 0.26081 1.00000
  Ru3 Ru 0.16417 0.83583 0.25859 1.00000
  Ru4 Ru 0.83583 0.16417 0.25859 1.00000
  Ru5 Ru 0.16417 0.83583 0.74141 1.00000
  Ru6 Ru 0.50000 0.50000 0.73919 1.00000
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