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Ti(SiRh)2

Alexandria ALEX

Alex-ID: agm002240705 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti(SiRh)2
Alex-ID
agm002240705
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
74.99
ų
Cell a
3.9087
Å
Cell b
3.9087
Å
Cell c
5.6380
Å
α angle
110.36
°
β angle
110.36
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(SiRh)2
Si
2.00 · 40.0%
Rh
2.00 · 40.0%
Ti
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1516
eV/atom
Formation energy
-0.7609
eV/atom
Corrected total energy
-37.2483
eV
Raw total energy
-37.2483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0448
eV
DOS at Fermi level
2.6055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

TiSiRh SiRh

Computed at

2018-06-26 11:55:08

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: agm002240705).

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 agm002240705
data_agm002240705
_cell_length_a     3.90869
_cell_length_b     3.90869
_cell_length_c     5.63796
_cell_angle_alpha  110.35991
_cell_angle_beta   110.35905
_cell_angle_gamma  89.97267
_cell_volume       74.99445
_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
  Si1 Si 0.61540 0.61539 0.23168 1.00000
  Si2 Si 0.38460 0.38461 0.76832 1.00000
  Rh1 Rh 0.25006 0.74995 0.50000 1.00000
  Rh2 Rh 0.74995 0.25006 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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