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TiZn(H4Ru)2

Alexandria ALEX

Alex-ID: agm007621644 · Space group: C2/m (#12)

Basic Information

Formula
TiZn(H4Ru)2
Alex-ID
agm007621644
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.15
ų
Cell a
3.0459
Å
Cell b
4.9994
Å
Cell c
6.8721
Å
α angle
70.56
°
β angle
77.23
°
γ angle
72.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiZn(H4Ru)2
Ti
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1417
eV/atom
Formation energy
-0.0764
eV/atom
Corrected total energy
-54.5591
eV
Raw total energy
-54.5591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
3.3192
Total magnetisation
0.9484
μB

Additional Information

Prototype ID

ABC2D8_193_spg2

Decomposition

ZnH6Ru TiH4Ru3 Zn2H6Ru TiH2

Computed at

2025-05-27 08:52:11

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: agm007621644).

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 agm007621644
data_agm007621644
_cell_length_a     3.04586
_cell_length_b     4.99942
_cell_length_c     6.87215
_cell_angle_alpha  70.56334
_cell_angle_beta   77.22896
_cell_angle_gamma  72.26645
_cell_volume       93.15476
_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 0.17245 0.20275 0.45117 1.00000
  H2 H 0.39091 0.05435 0.16316 1.00000
  H3 H 0.82755 0.79725 0.54883 1.00000
  H4 H 0.73888 0.22992 0.29155 1.00000
  H5 H 0.26112 0.77008 0.70845 1.00000
  H6 H 0.00815 0.70433 0.27917 1.00000
  H7 H 0.99185 0.29567 0.72083 1.00000
  H8 H 0.60909 0.94565 0.83684 1.00000
  Ru1 Ru 0.20680 0.38645 0.19923 1.00000
  Ru2 Ru 0.79320 0.61355 0.80077 1.00000
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