Navigation

HEAS Data Platform · Materials Science Database

Ti5(HW)2

Alexandria ALEX

Alex-ID: agm007362501 · Space group: C2/m (#12)

Basic Information

Formula
Ti5(HW)2
Alex-ID
agm007362501
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.38
ų
Cell a
4.6973
Å
Cell b
4.6973
Å
Cell c
6.8583
Å
α angle
73.42
°
β angle
73.42
°
γ angle
56.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5(HW)2
Ti
5.00 · 55.6%
H
2.00 · 22.2%
W
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1207
eV/atom
Formation energy
-0.1028
eV/atom
Corrected total energy
-72.7853
eV
Raw total energy
-72.7853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
10.6465
Total magnetisation
0.8897
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

Ti TiH2 TiW4

Computed at

2024-03-15 16:07:36.774665

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: agm007362501).

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 agm007362501
data_agm007362501
_cell_length_a     4.69733
_cell_length_b     4.69733
_cell_length_c     6.85827
_cell_angle_alpha  73.41625
_cell_angle_beta   73.41625
_cell_angle_gamma  56.49871
_cell_volume       119.38012
_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 0.59813 0.59813 0.25860 1.00000
  Ti2 Ti 0.40187 0.40187 0.74140 1.00000
  Ti3 Ti 0.87162 0.87162 0.42749 1.00000
  Ti4 Ti 0.12838 0.12838 0.57251 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
  H1 H 0.63981 0.63981 0.59696 1.00000
  H2 H 0.36019 0.36019 0.40304 1.00000
  W1 W 0.71211 0.71211 0.84474 1.00000
  W2 W 0.28789 0.28789 0.15526 1.00000
Get direct link