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TiSbRu2

Alexandria ALEX

Alex-ID: agm002899298 · Space group: I-42d (#122)

Basic Information

Formula
TiSbRu2
Alex-ID
agm002899298
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
145.13
ų
Cell a
4.1155
Å
Cell b
4.1155
Å
Cell c
9.0494
Å
α angle
76.86
°
β angle
76.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiSbRu2
Sb
2.00 · 25.0%
Ti
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6665
eV/atom
Formation energy
0.1892
eV/atom
Corrected total energy
-59.6245
eV
Raw total energy
-59.6245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Sb2Ru Ru TiRu

Computed at

2016-12-19 05:10:39

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: agm002899298).

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 agm002899298
data_agm002899298
_cell_length_a     4.11545
_cell_length_b     4.11545
_cell_length_c     9.04937
_cell_angle_alpha  76.85660
_cell_angle_beta   76.85660
_cell_angle_gamma  90.00000
_cell_volume       145.12776
_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 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
  Ru1 Ru 0.58095 0.12500 0.25000 1.00000
  Ru2 Ru 0.16905 0.62500 0.25000 1.00000
  Ru3 Ru 0.37500 0.41905 0.75000 1.00000
  Ru4 Ru 0.87500 0.83095 0.75000 1.00000
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