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Ti5WC6

Alexandria ALEX

Alex-ID: agm006120107 · Space group: C2/m (#12)

Basic Information

Formula
Ti5WC6
Alex-ID
agm006120107
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.44
ų
Cell a
5.3141
Å
Cell b
5.3126
Å
Cell c
5.3139
Å
α angle
60.01
°
β angle
80.37
°
γ angle
70.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5WC6
C
6.00 · 50.0%
W
1.00 · 8.3%
Ti
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7207
eV/atom
Corrected total energy
-116.4198
eV
Raw total energy
-116.4198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
4.7900
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Ti5WC6

Computed at

2023-08-21 01:37:58.156106

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: agm006120107).

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 agm006120107
data_agm006120107
_cell_length_a     5.31411
_cell_length_b     5.31260
_cell_length_c     5.31387
_cell_angle_alpha  60.00792
_cell_angle_beta   80.36831
_cell_angle_gamma  70.44520
_cell_volume       122.43711
_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
  C1 C 0.75106 0.08289 0.33303 1.00000
  C2 C 0.24894 0.58408 0.33303 1.00000
  C3 C 0.24967 0.24918 1.00000 1.00000
  C4 C 0.75033 0.75082 0.00000 1.00000
  C5 C 0.75106 0.41592 0.66697 1.00000
  C6 C 0.24894 0.91711 0.66697 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.50000 0.16845 0.66311 1.00000
  Ti2 Ti 1.00000 0.33350 0.33301 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Ti4 Ti 0.00000 0.66650 0.66699 1.00000
  Ti5 Ti 0.50000 0.83155 0.33689 1.00000
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