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Zr5(TiH)2

Alexandria ALEX

Alex-ID: agm007354524 · Space group: P-1 (#2)

Basic Information

Formula
Zr5(TiH)2
Alex-ID
agm007354524
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
154.74
ų
Cell a
5.3413
Å
Cell b
5.4304
Å
Cell c
5.6203
Å
α angle
101.58
°
β angle
95.86
°
γ angle
101.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5(TiH)2
Zr
5.00 · 55.6%
Ti
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
-0.1137
eV/atom
Corrected total energy
-66.0337
eV
Raw total energy
-66.0337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
11.3452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_296_spg12

Decomposition

Zr Ti ZrH2

Computed at

2025-05-27 15:51:08

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: agm007354524).

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 agm007354524
data_agm007354524
_cell_length_a     5.34130
_cell_length_b     5.43035
_cell_length_c     5.62031
_cell_angle_alpha  101.58234
_cell_angle_beta   95.86150
_cell_angle_gamma  101.53624
_cell_volume       154.74355
_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 0.70680 0.41149 0.85351 1.00000
  Zr2 Zr 0.29320 0.58851 0.14649 1.00000
  Zr3 Zr 0.84503 0.70494 0.43252 1.00000
  Zr4 Zr 0.15497 0.29506 0.56748 1.00000
  Zr5 Zr 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.55973 0.14657 0.25971 1.00000
  Ti2 Ti 0.44027 0.85343 0.74029 1.00000
  H1 H 0.20535 0.94830 0.32774 1.00000
  H2 H 0.79465 0.05170 0.67226 1.00000
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