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Sc5Co2Sn2Ru

Alexandria ALEX

Alex-ID: agm005133989 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Sc5Co2Sn2Ru
Alex-ID
agm005133989
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
376.18
ų
Cell a
3.2576
Å
Cell b
10.7461
Å
Cell c
10.7461
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Co2Sn2Ru
Sc
10.00 · 50.0%
Co
4.00 · 20.0%
Sn
4.00 · 20.0%
Ru
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1264
eV/atom
Formation energy
-0.4359
eV/atom
Corrected total energy
-135.0925
eV
Raw total energy
-135.0924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Sc3SnRu2 Sc5Sn3 ScCo2

Computed at

2022-07-15 04:04:23.415935

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: agm005133989).

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 agm005133989
data_agm005133989
_cell_length_a     3.25757
_cell_length_b     10.74605
_cell_length_c     10.74605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.17616
_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
  Sc1 Sc 0.50000 0.19831 0.06631 1.00000
  Sc2 Sc 0.50000 0.80169 0.93369 1.00000
  Sc3 Sc 0.50000 0.06631 0.80169 1.00000
  Sc4 Sc 0.50000 0.69831 0.43369 1.00000
  Sc5 Sc 0.50000 0.93369 0.19831 1.00000
  Sc6 Sc 0.50000 0.30169 0.56631 1.00000
  Sc7 Sc 0.50000 0.56631 0.69831 1.00000
  Sc8 Sc 0.50000 0.43369 0.30169 1.00000
  Sc9 Sc 0.50000 0.50000 0.00000 1.00000
  Sc10 Sc 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.13452 0.63452 1.00000
  Co2 Co 0.00000 0.86548 0.36548 1.00000
  Co3 Co 0.00000 0.63452 0.86548 1.00000
  Co4 Co 0.00000 0.36548 0.13452 1.00000
  Sn1 Sn 0.00000 0.67529 0.17529 1.00000
  Sn2 Sn 0.00000 0.32471 0.82471 1.00000
  Sn3 Sn 0.00000 0.17529 0.32471 1.00000
  Sn4 Sn 0.00000 0.82471 0.67529 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
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