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CuSnRu2

Alexandria ALEX

Alex-ID: agm002268656 · Space group: P4/mmm (#123)

Basic Information

Formula
CuSnRu2
Alex-ID
agm002268656
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
120.45
ų
Cell a
5.3894
Å
Cell b
5.3894
Å
Cell c
5.3894
Å
α angle
110.19
°
β angle
110.19
°
γ angle
108.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuSnRu2
Ru
4.00 · 50.0%
Sn
2.00 · 25.0%
Cu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2427
eV/atom
Formation energy
0.1671
eV/atom
Corrected total energy
-52.0919
eV
Raw total energy
-52.0919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0375
eV
DOS at Fermi level
9.5552
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_814_spg123

Decomposition

Cu Sn7Ru3 Ru

Computed at

2018-12-31 00:35:24

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: agm002268656).

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 agm002268656
data_agm002268656
_cell_length_a     5.38945
_cell_length_b     5.38938
_cell_length_c     5.38939
_cell_angle_alpha  110.19243
_cell_angle_beta   110.19184
_cell_angle_gamma  108.03893
_cell_volume       120.44734
_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
  Ru1 Ru 0.74927 0.74926 1.00000 1.00000
  Ru2 Ru 0.75073 0.25073 0.50001 1.00000
  Ru3 Ru 0.25074 0.25074 1.00000 1.00000
  Ru4 Ru 0.24927 0.74927 0.50000 1.00000
  Sn1 Sn 0.75000 0.75081 0.50081 1.00000
  Sn2 Sn 0.25000 0.24919 0.49918 1.00000
  Cu1 Cu 0.25001 0.75045 0.00044 1.00000
  Cu2 Cu 0.75000 0.24955 0.99956 1.00000
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