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Sb2Ru

Alexandria ALEX

Alex-ID: agm005477769 · Space group: I4/mcm (#140)

Basic Information

Formula
Sb2Ru
Alex-ID
agm005477769
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
123.13
ų
Cell a
5.4340
Å
Cell b
5.4340
Å
Cell c
5.4340
Å
α angle
107.65
°
β angle
107.65
°
γ angle
113.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2Ru
Sb
4.00 · 66.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2138
eV/atom
Formation energy
-0.0422
eV/atom
Corrected total energy
-35.2945
eV
Raw total energy
-35.2945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0669
eV
DOS at Fermi level
2.7165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_65_spg140

Decomposition

Sb2Ru

Computed at

2023-03-21 19:18:54.429161

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: agm005477769).

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 agm005477769
data_agm005477769
_cell_length_a     5.43401
_cell_length_b     5.43401
_cell_length_c     5.43401
_cell_angle_alpha  107.64951
_cell_angle_beta   107.64951
_cell_angle_gamma  113.17951
_cell_volume       123.12999
_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
  Sb1 Sb 0.16384 0.33616 0.50000 1.00000
  Sb2 Sb 0.83616 0.66384 0.50000 1.00000
  Sb3 Sb 0.66384 0.16384 0.82768 1.00000
  Sb4 Sb 0.33616 0.83616 0.17232 1.00000
  Ru1 Ru 0.75000 0.75000 0.00000 1.00000
  Ru2 Ru 0.25000 0.25000 0.00000 1.00000
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