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TiCd(H4Pd)2

Alexandria ALEX

Alex-ID: agm007169487 · Space group: P-1 (#2)

Basic Information

Formula
TiCd(H4Pd)2
Alex-ID
agm007169487
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
108.93
ų
Cell a
4.9936
Å
Cell b
4.4039
Å
Cell c
6.0219
Å
α angle
69.99
°
β angle
90.98
°
γ angle
63.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCd(H4Pd)2
Ti
1.00 · 8.3%
Cd
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1869
eV/atom
Formation energy
-0.0666
eV/atom
Corrected total energy
-45.9207
eV
Raw total energy
-45.9207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0513
eV
DOS at Fermi level
1.6983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1116_spg2

Decomposition

H4Pd CdPd TiH2 H2

Computed at

2025-06-11 22:43:18

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: agm007169487).

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 agm007169487
data_agm007169487
_cell_length_a     4.99362
_cell_length_b     4.40390
_cell_length_c     6.02190
_cell_angle_alpha  69.99194
_cell_angle_beta   90.98049
_cell_angle_gamma  63.37905
_cell_volume       108.93236
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.77020 0.70263 0.37277 1.00000
  H2 H 0.29600 0.66537 0.74099 1.00000
  H3 H 0.22980 0.29737 0.62723 1.00000
  H4 H 0.65650 0.56141 0.76180 1.00000
  H5 H 0.34350 0.43859 0.23820 1.00000
  H6 H 0.67887 0.02192 0.75906 1.00000
  H7 H 0.32113 0.97808 0.24094 1.00000
  H8 H 0.70400 0.33463 0.25901 1.00000
  Pd1 Pd 0.94643 0.68756 0.66661 1.00000
  Pd2 Pd 0.05357 0.31244 0.33339 1.00000
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