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Ti4W

Alexandria ALEX

Alex-ID: agm005545474 · Space group: P2_1/m (#11)

Basic Information

Formula
Ti4W
Alex-ID
agm005545474
Elements
2
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
168.31
ų
Cell a
9.6472
Å
Cell b
4.6171
Å
Cell c
5.2178
Å
α angle
90.00
°
β angle
133.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4W
Ti
8.00 · 80.0%
W
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
0.0414
eV/atom
Corrected total energy
-88.6516
eV
Raw total energy
-88.6516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0462
eV
DOS at Fermi level
16.6097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_815_spg11

Decomposition

TiW4 Ti

Computed at

2023-05-29 03:45:49.546452

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: agm005545474).

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 agm005545474
data_agm005545474
_cell_length_a     9.64716
_cell_length_b     4.61709
_cell_length_c     5.21778
_cell_angle_alpha  89.99961
_cell_angle_beta   133.59625
_cell_angle_gamma  90.00030
_cell_volume       168.31491
_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 0.36328 0.25000 0.41242 1.00000
  Ti2 Ti 0.42294 0.74998 0.78558 1.00000
  Ti3 Ti 0.63672 0.75000 0.58758 1.00000
  Ti4 Ti 0.76679 0.25000 0.97584 1.00000
  Ti5 Ti 0.84617 0.75001 0.38021 1.00000
  Ti6 Ti 0.15383 0.25002 0.61979 1.00000
  Ti7 Ti 0.57706 0.24998 0.21442 1.00000
  Ti8 Ti 0.23321 0.75000 0.02416 1.00000
  W1 W 0.03894 0.75001 0.19082 1.00000
  W2 W 0.96106 0.25000 0.80918 1.00000
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