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Ti5(HW)2

Alexandria ALEX

Alex-ID: agm007242538 · Space group: P1 (#1)

Basic Information

Formula
Ti5(HW)2
Alex-ID
agm007242538
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
241.72
ų
Cell a
5.3881
Å
Cell b
5.4058
Å
Cell c
10.6614
Å
α angle
92.23
°
β angle
115.18
°
γ angle
116.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5(HW)2
Ti
10.00 · 55.6%
H
4.00 · 22.2%
W
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-0.1324
eV/atom
Corrected total energy
-146.1032
eV
Raw total energy
-146.1032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0437
eV
DOS at Fermi level
19.8109
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_2317_spg1

Decomposition

Ti TiH2 TiW4

Computed at

2025-05-26 21:03:31

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: agm007242538).

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 agm007242538
data_agm007242538
_cell_length_a     5.38811
_cell_length_b     5.40579
_cell_length_c     10.66140
_cell_angle_alpha  92.22917
_cell_angle_beta   115.18336
_cell_angle_gamma  116.33892
_cell_volume       241.71557
_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 0.33793 0.84362 0.12357 1.00000
  Ti2 Ti 0.93615 0.82612 0.26769 1.00000
  Ti3 Ti 0.12921 0.32162 0.68391 1.00000
  Ti4 Ti 0.74311 0.36874 0.85475 1.00000
  Ti5 Ti 0.31155 0.33678 0.99134 1.00000
  Ti6 Ti 0.02159 0.34160 0.40364 1.00000
  Ti7 Ti 0.54767 0.86126 0.41783 1.00000
  Ti8 Ti 0.22799 0.83552 0.83248 1.00000
  Ti9 Ti 0.41640 0.33796 0.27571 1.00000
  Ti10 Ti 0.63850 0.82321 0.70077 1.00000
  H1 H 0.17220 0.73466 0.42728 1.00000
  H2 H 0.77492 0.21747 0.70441 1.00000
  H3 H 0.33718 0.21184 0.83713 1.00000
  H4 H 0.58503 0.72637 0.08660 1.00000
  W1 W 0.80439 0.86222 0.98508 1.00000
  W2 W 0.58231 0.35509 0.55595 1.00000
  W3 W 0.06200 0.83298 0.55462 1.00000
  W4 W 0.87188 0.33495 0.12522 1.00000
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