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Hf2TiH8

Alexandria ALEX

Alex-ID: agm003526432 · Space group: C2/m (#12)

Basic Information

Formula
Hf2TiH8
Alex-ID
agm003526432
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
79.90
ų
Cell a
3.1820
Å
Cell b
4.6959
Å
Cell c
6.0436
Å
α angle
112.61
°
β angle
105.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2TiH8
Hf
2.00 · 18.2%
Ti
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-0.4203
eV/atom
Corrected total energy
-58.3433
eV
Raw total energy
-58.3433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0233
eV
DOS at Fermi level
3.4339
Total magnetisation
0.1274
μB

Additional Information

Prototype ID

AB2C8_367_spg12

Decomposition

Hf4TiH10 Hf4H15 TiH2

Computed at

2022-03-15 08:44:24.144540

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: agm003526432).

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 agm003526432
data_agm003526432
_cell_length_a     3.18196
_cell_length_b     4.69587
_cell_length_c     6.04361
_cell_angle_alpha  112.61170
_cell_angle_beta   105.26297
_cell_angle_gamma  90.00000
_cell_volume       79.90103
_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 0.83606 0.35122 0.67212 1.00000
  Hf2 Hf 0.16394 0.64878 0.32788 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  H1 H 0.41687 0.57330 0.83373 1.00000
  H2 H 0.66463 0.94293 0.32926 1.00000
  H3 H 0.77818 0.68827 0.55637 1.00000
  H4 H 0.98974 0.22623 0.97948 1.00000
  H5 H 0.22182 0.31173 0.44363 1.00000
  H6 H 0.33537 0.05707 0.67074 1.00000
  H7 H 0.58313 0.42670 0.16627 1.00000
  H8 H 0.01026 0.77377 0.02052 1.00000
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