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TiIn2Rh3

Alexandria ALEX

Alex-ID: agm005706309 · Space group: Cmmm (#65)

Basic Information

Formula
TiIn2Rh3
Alex-ID
agm005706309
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
195.83
ų
Cell a
4.3464
Å
Cell b
6.8881
Å
Cell c
6.8933
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiIn2Rh3
Ti
2.00 · 16.7%
In
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.5789
eV/atom
Corrected total energy
-77.9241
eV
Raw total energy
-77.9240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
5.3109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

TiIn3Rh4 TiInRh2

Computed at

2023-08-25 07:36:07.543968

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: agm005706309).

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 agm005706309
data_agm005706309
_cell_length_a     4.34640
_cell_length_b     6.88812
_cell_length_c     6.89331
_cell_angle_alpha  90.00019
_cell_angle_beta   90.00058
_cell_angle_gamma  71.60903
_cell_volume       195.83486
_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
  Ti1 Ti 0.33658 0.32684 1.00000 1.00000
  Ti2 Ti 0.66342 0.67316 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.33098 0.33804 0.50000 1.00000
  In4 In 0.66902 0.66196 0.50000 1.00000
  Rh1 Rh 0.82778 0.34431 0.77530 1.00000
  Rh2 Rh 0.50002 1.00000 0.24420 1.00000
  Rh3 Rh 0.17222 0.65569 0.22470 1.00000
  Rh4 Rh 0.82791 0.34431 0.22470 1.00000
  Rh5 Rh 0.17209 0.65569 0.77530 1.00000
  Rh6 Rh 0.49998 0.00000 0.75580 1.00000
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