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Zr2Ti5H2

Alexandria ALEX

Alex-ID: agm007246533 · Space group: Cm (#8)

Basic Information

Formula
Zr2Ti5H2
Alex-ID
agm007246533
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
271.26
ų
Cell a
3.0861
Å
Cell b
9.8502
Å
Cell c
10.1192
Å
α angle
63.74
°
β angle
81.25
°
γ angle
80.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Ti5H2
Zr
4.00 · 22.2%
Ti
10.00 · 55.6%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1124
eV/atom
Formation energy
-0.1052
eV/atom
Corrected total energy
-127.9948
eV
Raw total energy
-127.9948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
24.4427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_2312_spg9

Decomposition

Zr Ti ZrH2

Computed at

2025-05-27 16:05:31

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: agm007246533).

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 agm007246533
data_agm007246533
_cell_length_a     3.08606
_cell_length_b     9.85024
_cell_length_c     10.11915
_cell_angle_alpha  63.74368
_cell_angle_beta   81.25166
_cell_angle_gamma  80.97120
_cell_volume       271.26141
_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 0.25491 0.04764 0.94012 1.00000
  Zr2 Zr 0.77934 0.52717 0.41664 1.00000
  Zr3 Zr 0.06669 0.38238 0.98579 1.00000
  Zr4 Zr 0.54323 0.90748 0.50534 1.00000
  Ti1 Ti 0.12261 0.61597 0.63883 1.00000
  Ti2 Ti 0.48514 0.67812 0.85168 1.00000
  Ti3 Ti 0.60995 0.10215 0.17776 1.00000
  Ti4 Ti 0.97132 0.21285 0.34395 1.00000
  Ti5 Ti 0.90576 0.94545 0.74214 1.00000
  Ti6 Ti 0.84383 0.75003 0.06170 1.00000
  Ti7 Ti 0.42269 0.47588 0.17983 1.00000
  Ti8 Ti 0.35164 0.22294 0.57609 1.00000
  Ti9 Ti 0.19443 0.82522 0.28685 1.00000
  Ti10 Ti 0.70184 0.34158 0.75319 1.00000
  H1 H 0.30834 0.64846 0.23655 1.00000
  H2 H 0.23930 0.42563 0.59625 1.00000
  H3 H 0.80086 0.14099 0.75357 1.00000
  H4 H 0.72613 0.92206 0.12571 1.00000
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