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TcIr2

Alexandria ALEX

Alex-ID: agm005509890 · Space group: Imma (#74)

Basic Information

Formula
TcIr2
Alex-ID
agm005509890
Elements
2
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
193.01
ų
Cell a
2.7011
Å
Cell b
4.0902
Å
Cell c
17.4699
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcIr2
Ir
8.00 · 66.7%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3802
eV/atom
Formation energy
0.1555
eV/atom
Corrected total energy
-110.4855
eV
Raw total energy
-110.4855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
7.2997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1941_spg74

Decomposition

TcIr2

Computed at

2023-05-04 10:24:36

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: agm005509890).

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 agm005509890
data_agm005509890
_cell_length_a     2.70108
_cell_length_b     4.09019
_cell_length_c     17.46992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.00683
_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
  Ir1 Ir 0.00000 0.25000 0.04205 1.00000
  Ir2 Ir 0.00000 0.75000 0.95795 1.00000
  Ir3 Ir 0.50000 0.75000 0.54205 1.00000
  Ir4 Ir 0.50000 0.25000 0.45795 1.00000
  Ir5 Ir 0.00000 0.25000 0.18869 1.00000
  Ir6 Ir 0.00000 0.75000 0.81131 1.00000
  Ir7 Ir 0.50000 0.75000 0.68869 1.00000
  Ir8 Ir 0.50000 0.25000 0.31131 1.00000
  Tc1 Tc 0.00000 0.25000 0.60400 1.00000
  Tc2 Tc 0.00000 0.75000 0.39600 1.00000
  Tc3 Tc 0.50000 0.75000 0.10400 1.00000
  Tc4 Tc 0.50000 0.25000 0.89600 1.00000
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