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TcIr5

Alexandria ALEX

Alex-ID: agm005546212 · Space group: Cm (#8)

Basic Information

Formula
TcIr5
Alex-ID
agm005546212
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
88.57
ų
Cell a
2.7368
Å
Cell b
5.1574
Å
Cell c
7.2556
Å
α angle
115.23
°
β angle
90.00
°
γ angle
105.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcIr5
Tc
1.00 · 16.7%
Ir
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-0.0162
eV/atom
Corrected total energy
-54.7684
eV
Raw total energy
-54.7684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
5.4843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_286_spg8

Decomposition

TcIr8 TcIr2

Computed at

2023-05-29 06:55:14.361940

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: agm005546212).

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 agm005546212
data_agm005546212
_cell_length_a     2.73681
_cell_length_b     5.15742
_cell_length_c     7.25558
_cell_angle_alpha  115.22947
_cell_angle_beta   90.00000
_cell_angle_gamma  105.38644
_cell_volume       88.56794
_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 0.28198 0.56396 0.05594 1.00000
  Ir1 Ir 0.99502 0.99004 0.00016 1.00000
  Ir2 Ir 0.28500 0.57001 0.68218 1.00000
  Ir3 Ir 0.71107 0.42213 0.32396 1.00000
  Ir4 Ir 0.56600 0.13200 0.73059 1.00000
  Ir5 Ir 0.99426 0.98852 0.37384 1.00000
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