Navigation

HEAS Data Platform · Materials Science Database

Ti3InRh4

Alexandria ALEX

Alex-ID: agm015555907 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti3InRh4
Alex-ID
agm015555907
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
123.60
ų
Cell a
7.5936
Å
Cell b
7.5936
Å
Cell c
7.5936
Å
α angle
147.85
°
β angle
147.85
°
γ angle
46.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3InRh4
Ti
3.00 · 37.5%
In
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.6985
eV/atom
Corrected total energy
-61.4483
eV
Raw total energy
-61.4483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Ti9Rh11 Ti2In2Rh3 TiInRh2

Computed at

2024-12-20 17:27:54

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: agm015555907).

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 agm015555907
data_agm015555907
_cell_length_a     7.59357
_cell_length_b     7.59357
_cell_length_c     7.59357
_cell_angle_alpha  147.84502
_cell_angle_beta   147.84502
_cell_angle_gamma  46.11420
_cell_volume       123.59566
_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 0.00000 0.00000 1.00000
  Ti2 Ti 0.74453 0.74453 0.00000 1.00000
  Ti3 Ti 0.25547 0.25547 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.86992 0.36992 0.50000 1.00000
  Rh2 Rh 0.13008 0.63008 0.50000 1.00000
  Rh3 Rh 0.63008 0.13008 0.50000 1.00000
  Rh4 Rh 0.36992 0.86992 0.50000 1.00000
Get direct link