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Ti3IrRh2

Alexandria ALEX

Alex-ID: agm033407720 · Space group: Amm2 (#38)

Basic Information

Formula
Ti3IrRh2
Alex-ID
agm033407720
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
90.45
ų
Cell a
7.1050
Å
Cell b
7.1050
Å
Cell c
2.9514
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3IrRh2
Ti
3.00 · 50.0%
Ir
1.00 · 16.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.7796
eV/atom
Corrected total energy
-51.9261
eV
Raw total energy
-51.9261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.8375
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C3_528_spg1

Decomposition

Ti2IrRh TiRh

Computed at

2024-10-26 07:11:43.326502

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: agm033407720).

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 agm033407720
data_agm033407720
_cell_length_a     7.10497
_cell_length_b     7.10497
_cell_length_c     2.95136
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.61943
_cell_volume       90.45072
_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 0.82465 0.82465 0.50000 1.00000
  Ti2 Ti 0.42420 0.09742 0.50000 1.00000
  Ti3 Ti 0.09742 0.42420 0.50000 1.00000
  Ir1 Ir 0.33677 0.33677 0.00000 1.00000
  Rh1 Rh 0.58096 0.92710 0.00000 1.00000
  Rh2 Rh 0.92710 0.58096 0.00000 1.00000
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