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Ti4H12Ru

Alexandria ALEX

Alex-ID: agm099472136 · Space group: Pm (#6)

Basic Information

Formula
Ti4H12Ru
Alex-ID
agm099472136
Elements
3
Sites
17
Space group
Pm (#6)
Crystal system
monoclinic
Volume
116.56
ų
Cell a
2.9971
Å
Cell b
6.1434
Å
Cell c
6.3306
Å
α angle
89.78
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4H12Ru
Ti
4.00 · 23.5%
H
12.00 · 70.6%
Ru
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1492
eV/atom
Formation energy
-0.2752
eV/atom
Corrected total energy
-84.4103
eV
Raw total energy
-84.4103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
6.9022
Total magnetisation
0.5648
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

TiH2 TiH4Ru3 H2

Computed at

2025-04-15 14:41:54

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: agm099472136).

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 agm099472136
data_agm099472136
_cell_length_a     2.99715
_cell_length_b     6.14338
_cell_length_c     6.33057
_cell_angle_alpha  89.77811
_cell_angle_beta   90.01271
_cell_angle_gamma  89.99903
_cell_volume       116.56157
_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 0.00040 0.98133 0.93049 1.00000
  Ti2 Ti 0.99969 0.04139 0.51063 1.00000
  Ti3 Ti 0.99923 0.43298 0.00073 1.00000
  Ti4 Ti 0.00056 0.48598 0.54895 1.00000
  H1 H 0.49973 0.00839 0.32379 1.00000
  H2 H 0.50017 0.99382 0.72638 1.00000
  H3 H 0.49950 0.46539 0.20517 1.00000
  H4 H 0.50000 0.49101 0.77415 1.00000
  H5 H 0.50033 0.76712 0.97235 1.00000
  H6 H 0.50037 0.69258 0.50878 1.00000
  H7 H 0.49988 0.20517 0.00572 1.00000
  H8 H 0.50017 0.26756 0.51383 1.00000
  H9 H 0.99990 0.88407 0.22456 1.00000
  H10 H 0.00009 0.77859 0.70670 1.00000
  H11 H 0.99998 0.27563 0.30248 1.00000
  H12 H 0.00004 0.24140 0.75143 1.00000
  Ru1 Ru 0.49995 0.73758 0.24385 1.00000
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