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TiInRh

Alexandria ALEX

Alex-ID: agm017665596 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
TiInRh
Alex-ID
agm017665596
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
156.28
ų
Cell a
7.3735
Å
Cell b
7.3735
Å
Cell c
3.3191
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiInRh
Ti
3.00 · 33.3%
In
3.00 · 33.3%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-0.4752
eV/atom
Corrected total energy
-58.3248
eV
Raw total energy
-58.3248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

Ti3In3Rh2 Ti2In2Rh3

Computed at

2024-12-20 17:25:32

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: agm017665596).

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 agm017665596
data_agm017665596
_cell_length_a     7.37354
_cell_length_b     7.37354
_cell_length_c     3.31913
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       156.28151
_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 0.00000 0.72857 0.00000 1.00000
  Ti2 Ti 0.72857 0.00000 0.00000 1.00000
  Ti3 Ti 0.27143 0.27143 0.00000 1.00000
  In1 In 0.00000 0.38636 0.50000 1.00000
  In2 In 0.38636 0.00000 0.50000 1.00000
  In3 In 0.61364 0.61364 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.66667 0.33333 0.00000 1.00000
  Rh3 Rh 0.33333 0.66667 0.00000 1.00000
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