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TcTeIr

Alexandria ALEX

Alex-ID: agm002026537 · Space group: C2/m (#12)

Basic Information

Formula
TcTeIr
Alex-ID
agm002026537
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.92
ų
Cell a
2.8807
Å
Cell b
4.7529
Å
Cell c
9.9825
Å
α angle
79.30
°
β angle
81.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcTeIr
Ir
2.00 · 33.3%
Te
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3048
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-44.6111
eV
Raw total energy
-44.6111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
2.6381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7199_spg12

Decomposition

TcTe2 Te2Ir TcIr

Computed at

2021-11-17 12:48:53

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: agm002026537).

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 agm002026537
data_agm002026537
_cell_length_a     2.88071
_cell_length_b     4.75291
_cell_length_c     9.98245
_cell_angle_alpha  79.29875
_cell_angle_beta   81.92249
_cell_angle_gamma  90.00000
_cell_volume       132.92007
_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 0.05078 0.36859 0.39554 1.00000
  Ir2 Ir 0.94922 0.63141 0.60446 1.00000
  Te1 Te 0.83501 0.82263 0.83950 1.00000
  Te2 Te 0.16499 0.17737 0.16050 1.00000
  Tc1 Tc 0.44890 0.11895 0.60486 1.00000
  Tc2 Tc 0.55110 0.88105 0.39514 1.00000
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