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TiInRh4

Alexandria ALEX

Alex-ID: agm005872244 · Space group: C2/m (#12)

Basic Information

Formula
TiInRh4
Alex-ID
agm005872244
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.38
ų
Cell a
3.0668
Å
Cell b
5.4297
Å
Cell c
6.9175
Å
α angle
113.84
°
β angle
77.19
°
γ angle
73.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiInRh4
Ti
1.00 · 16.7%
In
1.00 · 16.7%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2210
eV/atom
Formation energy
-0.3309
eV/atom
Corrected total energy
-42.0557
eV
Raw total energy
-42.0557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1592_spg12

Decomposition

TiRh3 InRh

Computed at

2023-07-31 14:16:16.375750

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: agm005872244).

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 agm005872244
data_agm005872244
_cell_length_a     3.06684
_cell_length_b     5.42967
_cell_length_c     6.91747
_cell_angle_alpha  113.83676
_cell_angle_beta   77.19264
_cell_angle_gamma  73.59559
_cell_volume       93.37997
_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
  In1 In 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.80548 0.53952 0.84952 1.00000
  Rh2 Rh 0.34914 0.99120 0.31053 1.00000
  Rh3 Rh 0.19452 0.46048 0.15048 1.00000
  Rh4 Rh 0.65086 0.00880 0.68947 1.00000
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