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Ti2ReIr

Alexandria ALEX

Alex-ID: agm002897643 · Space group: I-42d (#122)

Basic Information

Formula
Ti2ReIr
Alex-ID
agm002897643
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
180.16
ų
Cell a
5.6778
Å
Cell b
5.6778
Å
Cell c
6.8813
Å
α angle
65.63
°
β angle
65.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2ReIr
Re
2.00 · 25.0%
Ir
2.00 · 25.0%
Ti
4.00 · 50.0%

Energy & Stability

Energy above hull
1.8828
eV/atom
Formation energy
1.1320
eV/atom
Corrected total energy
-65.1422
eV
Raw total energy
-65.1422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Ti2ReIr

Computed at

2016-12-17 02:53:42

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: agm002897643).

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 agm002897643
data_agm002897643
_cell_length_a     5.67777
_cell_length_b     5.67777
_cell_length_c     6.88126
_cell_angle_alpha  65.63470
_cell_angle_beta   65.63470
_cell_angle_gamma  90.00000
_cell_volume       180.16226
_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
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.62177 0.12500 0.25000 1.00000
  Ti2 Ti 0.12823 0.62500 0.25000 1.00000
  Ti3 Ti 0.37500 0.37823 0.75000 1.00000
  Ti4 Ti 0.87500 0.87177 0.75000 1.00000
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