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Al6TcIr5

Alexandria ALEX

Alex-ID: agm068034291 · Space group: Immm (#71)

Basic Information

Formula
Al6TcIr5
Alex-ID
agm068034291
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
164.90
ų
Cell a
7.3925
Å
Cell b
7.3925
Å
Cell c
7.3925
Å
α angle
146.47
°
β angle
131.78
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6TcIr5
Al
6.00 · 50.0%
Tc
1.00 · 8.3%
Ir
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8855
eV/atom
Corrected total energy
-87.7707
eV
Raw total energy
-87.7707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
2.7529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Al6TcIr5

Computed at

2024-12-15 11:39:54

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: agm068034291).

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 agm068034291
data_agm068034291
_cell_length_a     7.39254
_cell_length_b     7.39254
_cell_length_c     7.39254
_cell_angle_alpha  146.46918
_cell_angle_beta   131.78000
_cell_angle_gamma  60.00920
_cell_volume       164.89563
_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
  Al1 Al 0.41155 0.16448 0.24707 1.00000
  Al2 Al 0.91741 0.16448 0.75293 1.00000
  Al3 Al 0.24448 0.50000 0.74448 1.00000
  Al4 Al 0.75552 0.50000 0.25552 1.00000
  Al5 Al 0.08259 0.83552 0.24707 1.00000
  Al6 Al 0.58845 0.83552 0.75293 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.82931 0.32931 0.50000 1.00000
  Ir2 Ir 0.66609 0.66609 0.00000 1.00000
  Ir3 Ir 0.50000 0.00000 0.50000 1.00000
  Ir4 Ir 0.33391 0.33391 0.00000 1.00000
  Ir5 Ir 0.17069 0.67069 0.50000 1.00000
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