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Zr2TiH8

Alexandria ALEX

Alex-ID: agm098760732 · Space group: C2/m (#12)

Basic Information

Formula
Zr2TiH8
Alex-ID
agm098760732
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
79.89
ų
Cell a
6.0474
Å
Cell b
6.0474
Å
Cell c
3.5687
Å
α angle
72.07
°
β angle
107.93
°
γ angle
55.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2TiH8
Zr
2.00 · 18.2%
Ti
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
-0.4366
eV/atom
Corrected total energy
-55.7117
eV
Raw total energy
-55.7117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0565
eV
DOS at Fermi level
2.8156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_143_spg2

Decomposition

Zr4H15 TiH2 ZrH2

Computed at

2025-05-27 08:49:24

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: agm098760732).

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 agm098760732
data_agm098760732
_cell_length_a     6.04743
_cell_length_b     6.04743
_cell_length_c     3.56871
_cell_angle_alpha  72.06517
_cell_angle_beta   107.93483
_cell_angle_gamma  55.11134
_cell_volume       79.89157
_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
  Zr1 Zr 0.65841 0.65841 0.00000 1.00000
  Zr2 Zr 0.34159 0.34159 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  H1 H 0.58899 0.08016 0.76081 1.00000
  H2 H 0.41101 0.91984 0.23919 1.00000
  H3 H 0.08016 0.58899 0.23919 1.00000
  H4 H 0.91984 0.41101 0.76081 1.00000
  H5 H 0.09556 0.09556 0.50000 1.00000
  H6 H 0.90444 0.90444 0.50000 1.00000
  H7 H 0.58224 0.41776 0.34290 1.00000
  H8 H 0.41776 0.58224 0.65710 1.00000
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