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Ti3H9Pd2

Alexandria ALEX

Alex-ID: agm006190814 · Space group: Cm (#8)

Basic Information

Formula
Ti3H9Pd2
Alex-ID
agm006190814
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
110.71
ų
Cell a
3.8469
Å
Cell b
7.2445
Å
Cell c
4.9815
Å
α angle
122.80
°
β angle
90.01
°
γ angle
105.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3H9Pd2
Pd
2.00 · 14.3%
Ti
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1982
eV/atom
Formation energy
-0.2298
eV/atom
Corrected total energy
-66.4455
eV
Raw total energy
-66.4455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.0581
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

A2B3C9_500_spg12

Decomposition

H4Pd TiPd3 TiH2

Computed at

2024-02-07 02:31:59

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: agm006190814).

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 agm006190814
data_agm006190814
_cell_length_a     3.84691
_cell_length_b     7.24450
_cell_length_c     4.98155
_cell_angle_alpha  122.79517
_cell_angle_beta   90.00789
_cell_angle_gamma  105.41470
_cell_volume       110.71128
_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
  Pd1 Pd 0.28000 0.56084 0.72632 1.00000
  Pd2 Pd 0.71722 0.43556 0.23690 1.00000
  Ti1 Ti 0.38216 0.76456 0.39730 1.00000
  Ti2 Ti 0.00689 0.01552 0.01378 1.00000
  Ti3 Ti 0.59702 0.19615 0.56301 1.00000
  H1 H 0.86939 0.73260 0.57118 1.00000
  H2 H 0.70789 0.92722 0.25343 1.00000
  H3 H 0.57150 0.14215 0.14761 1.00000
  H4 H 0.26458 0.03134 0.69460 1.00000
  H5 H 0.76832 0.03157 0.69374 1.00000
  H6 H 0.21735 0.92680 0.25355 1.00000
  H7 H 0.11676 0.23486 0.47629 1.00000
  H8 H 0.99402 0.49978 0.98620 1.00000
  H9 H 0.50690 0.50107 0.98608 1.00000
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