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Tc5Ir4

Alexandria ALEX

Alex-ID: agm005503232 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc5Ir4
Alex-ID
agm005503232
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.56
ų
Cell a
6.1285
Å
Cell b
6.1285
Å
Cell c
6.1285
Å
α angle
95.69
°
β angle
95.69
°
γ angle
143.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc5Ir4
Tc
5.00 · 55.6%
Ir
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.1366
eV/atom
Corrected total energy
-88.5030
eV
Raw total energy
-88.5030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_52_spg139

Decomposition

Tc3Ir TcIr

Computed at

2023-03-19 15:43:32.200848

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: agm005503232).

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 agm005503232
data_agm005503232
_cell_length_a     6.12846
_cell_length_b     6.12846
_cell_length_c     6.12846
_cell_angle_alpha  95.68740
_cell_angle_beta   95.68740
_cell_angle_gamma  143.30217
_cell_volume       130.55668
_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 0.66774 0.66774 0.33548 1.00000
  Tc3 Tc 0.33226 0.33226 0.66452 1.00000
  Tc4 Tc 0.66774 0.33226 0.00000 1.00000
  Tc5 Tc 0.33226 0.66774 0.00000 1.00000
  Ir1 Ir 0.00000 0.67191 0.67191 1.00000
  Ir2 Ir 0.00000 0.32809 0.32809 1.00000
  Ir3 Ir 0.67191 0.00000 0.67191 1.00000
  Ir4 Ir 0.32809 0.00000 0.32809 1.00000
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