Navigation

HEAS Data Platform · Materials Science Database

Tc3Ir2

Alexandria ALEX

Alex-ID: agm005408096 · Space group: R-3m (#166)

Basic Information

Formula
Tc3Ir2
Alex-ID
agm005408096
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
84.87
ų
Cell a
8.3402
Å
Cell b
8.3402
Å
Cell c
8.3402
Å
α angle
24.08
°
β angle
24.08
°
γ angle
24.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3Ir2
Tc
3.00 · 60.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
1.1686
eV/atom
Formation energy
0.9118
eV/atom
Corrected total energy
-44.2607
eV
Raw total energy
-44.2607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2907
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3_11_spg166

Decomposition

Tc3Ir TcIr

Computed at

2023-03-17 21:38:46.171447

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: agm005408096).

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 agm005408096
data_agm005408096
_cell_length_a     8.34021
_cell_length_b     8.34021
_cell_length_c     8.34021
_cell_angle_alpha  24.07969
_cell_angle_beta   24.07969
_cell_angle_gamma  24.07969
_cell_volume       84.86704
_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
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.80598 0.80598 0.80598 1.00000
  Tc3 Tc 0.19402 0.19402 0.19402 1.00000
  Ir1 Ir 0.60512 0.60512 0.60512 1.00000
  Ir2 Ir 0.39488 0.39488 0.39488 1.00000
Get direct link