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Hf2(TiH3)3

Alexandria ALEX

Alex-ID: agm006190856 · Space group: C2/m (#12)

Basic Information

Formula
Hf2(TiH3)3
Alex-ID
agm006190856
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.38
ų
Cell a
5.2217
Å
Cell b
4.7815
Å
Cell c
6.3256
Å
α angle
90.01
°
β angle
58.93
°
γ angle
117.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2(TiH3)3
Hf
2.00 · 14.3%
Ti
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1462
eV/atom
Formation energy
-0.4231
eV/atom
Corrected total energy
-78.6721
eV
Raw total energy
-78.6721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_558_spg12

Decomposition

Hf4TiH10 Hf(TiH2)2 TiH2

Computed at

2024-02-02 12:20:12

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: agm006190856).

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 agm006190856
data_agm006190856
_cell_length_a     5.22175
_cell_length_b     4.78148
_cell_length_c     6.32560
_cell_angle_alpha  90.01294
_cell_angle_beta   58.93388
_cell_angle_gamma  117.22957
_cell_volume       114.37696
_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
  Hf1 Hf 0.59543 0.79789 0.62663 1.00000
  Hf2 Hf 0.40457 0.20211 0.37337 1.00000
  Ti1 Ti 0.15559 0.57797 0.21182 1.00000
  Ti2 Ti 0.00000 1.00000 0.00000 1.00000
  Ti3 Ti 0.84441 0.42202 0.78818 1.00000
  H1 H 0.78232 0.66167 0.30763 1.00000
  H2 H 0.78158 0.12016 0.30784 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.21842 0.87984 0.69216 1.00000
  H5 H 0.99984 0.73739 0.50035 1.00000
  H6 H 0.00016 0.26260 0.49965 1.00000
  H7 H 0.21768 0.33833 0.69238 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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