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TcIrW

Alexandria ALEX

Alex-ID: agm005609647 · Space group: C2/m (#12)

Basic Information

Formula
TcIrW
Alex-ID
agm005609647
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
90.42
ų
Cell a
5.2565
Å
Cell b
2.7686
Å
Cell c
7.4071
Å
α angle
101.00
°
β angle
119.36
°
γ angle
74.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcIrW
Tc
2.00 · 33.3%
Ir
2.00 · 33.3%
W
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
-0.0992
eV/atom
Corrected total energy
-64.9552
eV
Raw total energy
-64.9552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
4.6204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_668_spg12

Decomposition

TcIr2W Tc3Ir W

Computed at

2023-06-18 12:52:14.769389

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: agm005609647).

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 agm005609647
data_agm005609647
_cell_length_a     5.25654
_cell_length_b     2.76863
_cell_length_c     7.40709
_cell_angle_alpha  101.00281
_cell_angle_beta   119.35868
_cell_angle_gamma  74.80093
_cell_volume       90.41787
_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 0.74736 0.19717 0.13749 1.00000
  Tc2 Tc 0.25264 0.80283 0.86251 1.00000
  Ir1 Ir 0.24921 0.13807 0.52805 1.00000
  Ir2 Ir 0.75079 0.86193 0.47195 1.00000
  W1 W 0.27023 0.45808 0.20005 1.00000
  W2 W 0.72977 0.54192 0.79995 1.00000
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