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Ti7W5

Alexandria ALEX

Alex-ID: agm066464260 · Space group: Immm (#71)

Basic Information

Formula
Ti7W5
Alex-ID
agm066464260
Elements
2
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
194.23
ų
Cell a
7.7542
Å
Cell b
7.7542
Å
Cell c
7.7542
Å
α angle
146.30
°
β angle
130.69
°
γ angle
61.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7W5
Ti
7.00 · 58.3%
W
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
0.0663
eV/atom
Corrected total energy
-119.2344
eV
Raw total energy
-119.2344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
21.9729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_662_spg71

Decomposition

TiW4 Ti

Computed at

2024-10-22 22:33:56.703405

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: agm066464260).

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 agm066464260
data_agm066464260
_cell_length_a     7.75417
_cell_length_b     7.75417
_cell_length_c     7.75417
_cell_angle_alpha  146.30463
_cell_angle_beta   130.68645
_cell_angle_gamma  61.05839
_cell_volume       194.23221
_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 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.41362 0.16997 0.24364 1.00000
  Ti3 Ti 0.92633 0.16997 0.75636 1.00000
  Ti4 Ti 0.23601 0.50000 0.73601 1.00000
  Ti5 Ti 0.76399 0.50000 0.26399 1.00000
  Ti6 Ti 0.07367 0.83003 0.24364 1.00000
  Ti7 Ti 0.58638 0.83003 0.75636 1.00000
  W1 W 0.33891 0.33891 0.00000 1.00000
  W2 W 0.16844 0.66844 0.50000 1.00000
  W3 W 0.00000 0.00000 0.00000 1.00000
  W4 W 0.83156 0.33156 0.50000 1.00000
  W5 W 0.66109 0.66109 0.00000 1.00000
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