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ReSnRu2

Alexandria ALEX

Alex-ID: agm002881069 · Space group: I-42d (#122)

Basic Information

Formula
ReSnRu2
Alex-ID
agm002881069
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
188.34
ų
Cell a
5.8508
Å
Cell b
5.8508
Å
Cell c
6.8838
Å
α angle
64.85
°
β angle
64.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReSnRu2
Re
2.00 · 25.0%
Sn
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
1.1194
eV/atom
Formation energy
0.9886
eV/atom
Corrected total energy
-62.0964
eV
Raw total energy
-62.0964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
6.5661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

ReRu3 Sn7Ru3 ReRu

Computed at

2016-12-19 05:46:04

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: agm002881069).

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 agm002881069
data_agm002881069
_cell_length_a     5.85081
_cell_length_b     5.85081
_cell_length_c     6.88385
_cell_angle_alpha  64.85145
_cell_angle_beta   64.85145
_cell_angle_gamma  90.00000
_cell_volume       188.34223
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.25000 0.75000 0.50000 1.00000
  Ru1 Ru 0.65772 0.12500 0.25000 1.00000
  Ru2 Ru 0.09228 0.62500 0.25000 1.00000
  Ru3 Ru 0.37500 0.34228 0.75000 1.00000
  Ru4 Ru 0.87500 0.90772 0.75000 1.00000
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