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Ti(HPd2)2

Alexandria ALEX

Alex-ID: agm096792644 · Space group: Pm (#6)

Basic Information

Formula
Ti(HPd2)2
Alex-ID
agm096792644
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
83.51
ų
Cell a
2.8303
Å
Cell b
4.3946
Å
Cell c
7.0586
Å
α angle
72.02
°
β angle
89.97
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti(HPd2)2
Ti
1.00 · 14.3%
H
2.00 · 28.6%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
-0.2762
eV/atom
Corrected total energy
-37.0791
eV
Raw total energy
-37.0791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
2.4004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1883_spg2

Decomposition

H4Pd HPd TiPd3

Computed at

2025-04-10 19:32:39

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: agm096792644).

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 agm096792644
data_agm096792644
_cell_length_a     2.83029
_cell_length_b     4.39463
_cell_length_c     7.05858
_cell_angle_alpha  72.01723
_cell_angle_beta   89.96675
_cell_angle_gamma  89.99424
_cell_volume       83.50631
_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 0.35708 0.96133 0.10025 1.00000
  H1 H 0.85720 0.13256 0.86720 1.00000
  H2 H 0.85713 0.61006 0.15592 1.00000
  Pd1 Pd 0.35689 0.34457 0.29721 1.00000
  Pd2 Pd 0.35747 0.14319 0.69900 1.00000
  Pd3 Pd 0.85673 0.76527 0.47089 1.00000
  Pd4 Pd 0.85749 0.54302 0.90954 1.00000
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