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Ti(TcW)2

Alexandria ALEX

Alex-ID: agm005853643 · Space group: C2/m (#12)

Basic Information

Formula
Ti(TcW)2
Alex-ID
agm005853643
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.32
ų
Cell a
4.3618
Å
Cell b
5.5266
Å
Cell c
6.9939
Å
α angle
104.76
°
β angle
108.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(TcW)2
Ti
2.00 · 20.0%
Tc
4.00 · 40.0%
W
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2072
eV/atom
Formation energy
-0.1129
eV/atom
Corrected total energy
-110.1957
eV
Raw total energy
-110.1957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
8.1501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_974_spg8

Decomposition

W TiTc2W

Computed at

2023-08-04 12:20:03.743930

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: agm005853643).

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 agm005853643
data_agm005853643
_cell_length_a     4.36178
_cell_length_b     5.52665
_cell_length_c     6.99386
_cell_angle_alpha  104.75642
_cell_angle_beta   108.16951
_cell_angle_gamma  90.00000
_cell_volume       154.32445
_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
  Ti1 Ti 0.99999 0.25000 1.00000 1.00000
  Ti2 Ti 0.00001 0.75000 0.00000 1.00000
  Tc1 Tc 0.40019 0.84523 0.80034 1.00000
  Tc2 Tc 0.40015 0.34523 0.80034 1.00000
  Tc3 Tc 0.59981 0.15477 0.19966 1.00000
  Tc4 Tc 0.59985 0.65477 0.19966 1.00000
  W1 W 0.19863 0.55308 0.39726 1.00000
  W2 W 0.80137 0.94692 0.60274 1.00000
  W3 W 0.80137 0.44692 0.60274 1.00000
  W4 W 0.19863 0.05308 0.39726 1.00000
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