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TiZn(H3Ru)2

Alexandria ALEX

Alex-ID: agm007665222 · Space group: C2/m (#12)

Basic Information

Formula
TiZn(H3Ru)2
Alex-ID
agm007665222
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
90.22
ų
Cell a
4.7854
Å
Cell b
4.7854
Å
Cell c
4.4399
Å
α angle
85.76
°
β angle
85.76
°
γ angle
62.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZn(H3Ru)2
Ti
1.00 · 10.0%
Zn
1.00 · 10.0%
H
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1679
eV/atom
Formation energy
-0.0888
eV/atom
Corrected total energy
-48.0513
eV
Raw total energy
-48.0513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
3.2900
Total magnetisation
0.3389
μB

Additional Information

Prototype ID

ABC2D6_236_spg2

Decomposition

TiH4Ru3 Zn2H6Ru TiH2

Computed at

2024-03-16 00:33:43.794067

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: agm007665222).

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 agm007665222
data_agm007665222
_cell_length_a     4.78542
_cell_length_b     4.78542
_cell_length_c     4.43986
_cell_angle_alpha  85.75542
_cell_angle_beta   85.75542
_cell_angle_gamma  62.96489
_cell_volume       90.22192
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.49785 0.87768 0.28621 1.00000
  H2 H 0.87768 0.49785 0.28621 1.00000
  H3 H 0.66554 0.66554 0.81411 1.00000
  H4 H 0.50215 0.12232 0.71379 1.00000
  H5 H 0.12232 0.50215 0.71379 1.00000
  H6 H 0.33446 0.33446 0.18589 1.00000
  Ru1 Ru 0.17512 0.17512 0.44777 1.00000
  Ru2 Ru 0.82488 0.82488 0.55223 1.00000
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