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TiGeRh2

Alexandria ALEX

Alex-ID: agm002898685 · Space group: I-42d (#122)

Basic Information

Formula
TiGeRh2
Alex-ID
agm002898685
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
166.43
ų
Cell a
5.7848
Å
Cell b
5.7848
Å
Cell c
6.4396
Å
α angle
63.31
°
β angle
63.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiGeRh2
Ge
2.00 · 25.0%
Rh
4.00 · 50.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8382
eV/atom
Formation energy
0.0561
eV/atom
Corrected total energy
-53.9812
eV
Raw total energy
-53.9812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2282
eV
DOS at Fermi level
1.1776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

TiGeRh2

Computed at

2016-12-19 18:25:02

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: agm002898685).

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 agm002898685
data_agm002898685
_cell_length_a     5.78478
_cell_length_b     5.78478
_cell_length_c     6.43956
_cell_angle_alpha  63.31019
_cell_angle_beta   63.31019
_cell_angle_gamma  90.00000
_cell_volume       166.43292
_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
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.62835 0.12500 0.25000 1.00000
  Rh2 Rh 0.12165 0.62500 0.25000 1.00000
  Rh3 Rh 0.37500 0.37165 0.75000 1.00000
  Rh4 Rh 0.87500 0.87835 0.75000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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