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Tc2Ir3

Alexandria ALEX

Alex-ID: agm005508219 · Space group: Fdd2 (#43)

Basic Information

Formula
Tc2Ir3
Alex-ID
agm005508219
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
147.26
ų
Cell a
8.1210
Å
Cell b
7.0806
Å
Cell c
5.2120
Å
α angle
81.16
°
β angle
59.49
°
γ angle
39.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Ir3
Tc
4.00 · 40.0%
Ir
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2327
eV/atom
Formation energy
-0.0154
eV/atom
Corrected total energy
-94.7844
eV
Raw total energy
-94.7844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
11.5257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

TcIr2 TcIr

Computed at

2023-03-20 13:15:13.274412

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: agm005508219).

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 agm005508219
data_agm005508219
_cell_length_a     8.12105
_cell_length_b     7.08062
_cell_length_c     5.21198
_cell_angle_alpha  81.15530
_cell_angle_beta   59.48740
_cell_angle_gamma  39.35730
_cell_volume       147.26386
_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 0.90113 0.19103 0.54280 1.00000
  Tc2 Tc 0.36504 0.54280 0.19103 1.00000
  Tc3 Tc 0.05897 0.34887 0.88496 1.00000
  Tc4 Tc 0.70720 0.88496 0.34887 1.00000
  Ir1 Ir 0.46864 0.73248 0.45817 1.00000
  Ir2 Ir 0.34071 0.45817 0.73248 1.00000
  Ir3 Ir 0.51752 0.78136 0.90929 1.00000
  Ir4 Ir 0.79183 0.90929 0.78136 1.00000
  Ir5 Ir 0.92448 0.07552 0.07552 1.00000
  Ir6 Ir 0.17448 0.32552 0.32552 1.00000
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