Navigation

HEAS Data Platform · Materials Science Database

TiH4PdRu2

Alexandria ALEX

Alex-ID: agm007449355 · Space group: P2/m (#10)

Basic Information

Formula
TiH4PdRu2
Alex-ID
agm007449355
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
67.47
ų
Cell a
2.9135
Å
Cell b
4.9990
Å
Cell c
4.9570
Å
α angle
69.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiH4PdRu2
Ti
1.00 · 12.5%
H
4.00 · 50.0%
Pd
1.00 · 12.5%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
-0.2014
eV/atom
Corrected total energy
-46.2099
eV
Raw total energy
-46.2099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
4.9908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

H4Pd TiH2 TiH4Ru3 TiPd3

Computed at

2024-03-05 11:36:44.514471

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: agm007449355).

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 agm007449355
data_agm007449355
_cell_length_a     2.91355
_cell_length_b     4.99902
_cell_length_c     4.95699
_cell_angle_alpha  69.14778
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       67.46906
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.00000 0.23488 0.79936 1.00000
  H2 H 0.00000 0.76512 0.20064 1.00000
  H3 H 0.50000 0.74519 0.79762 1.00000
  H4 H 0.50000 0.25481 0.20238 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
Get direct link