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Ti4ZnH2

Alexandria ALEX

Alex-ID: agm096232553 · Space group: Cm (#8)

Basic Information

Formula
Ti4ZnH2
Alex-ID
agm096232553
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
86.81
ų
Cell a
2.9880
Å
Cell b
5.2064
Å
Cell c
7.2193
Å
α angle
124.46
°
β angle
90.03
°
γ angle
106.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4ZnH2
Ti
4.00 · 57.1%
Zn
1.00 · 14.3%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.2462
eV/atom
Corrected total energy
-41.0605
eV
Raw total energy
-41.0605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
4.5165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2631_spg8

Decomposition

Ti3ZnH Ti TiH2

Computed at

2025-04-10 19:39:20

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: agm096232553).

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 agm096232553
data_agm096232553
_cell_length_a     2.98800
_cell_length_b     5.20641
_cell_length_c     7.21930
_cell_angle_alpha  124.46131
_cell_angle_beta   90.02797
_cell_angle_gamma  106.66234
_cell_volume       86.80823
_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
  Ti1 Ti 0.23278 0.53735 0.19866 1.00000
  Ti2 Ti 0.84495 0.76168 0.60460 1.00000
  Ti3 Ti 0.01727 0.10529 0.36763 1.00000
  Ti4 Ti 0.65143 0.37458 0.78240 1.00000
  Zn1 Zn 0.44711 0.96517 0.01524 1.00000
  H1 H 0.08189 0.23528 0.86318 1.00000
  H2 H 0.22458 0.52064 0.66829 1.00000
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