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TiCu2H8Pd

Alexandria ALEX

Alex-ID: agm007406899 · Space group: C2/m (#12)

Basic Information

Formula
TiCu2H8Pd
Alex-ID
agm007406899
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.82
ų
Cell a
2.9280
Å
Cell b
5.5368
Å
Cell c
6.3783
Å
α angle
62.57
°
β angle
76.81
°
γ angle
74.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCu2H8Pd
Ti
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1991
eV/atom
Formation energy
0.0080
eV/atom
Corrected total energy
-47.2290
eV
Raw total energy
-47.2290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4446
eV
DOS at Fermi level
1.2202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_227_spg1

Decomposition

CuH4 H4Pd TiH2 Cu

Computed at

2024-08-14 09:58:21.440241

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: agm007406899).

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 agm007406899
data_agm007406899
_cell_length_a     2.92799
_cell_length_b     5.53680
_cell_length_c     6.37825
_cell_angle_alpha  62.57148
_cell_angle_beta   76.81008
_cell_angle_gamma  74.65667
_cell_volume       87.82225
_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
  Cu1 Cu 0.23854 0.31980 0.20176 1.00000
  Cu2 Cu 0.76146 0.68020 0.79824 1.00000
  H1 H 0.11078 0.26017 0.51575 1.00000
  H2 H 0.69958 0.26147 0.33811 1.00000
  H3 H 0.88922 0.73983 0.48425 1.00000
  H4 H 0.40684 0.00863 0.17927 1.00000
  H5 H 0.59316 0.99137 0.82073 1.00000
  H6 H 0.07017 0.62826 0.22827 1.00000
  H7 H 0.92983 0.37174 0.77173 1.00000
  H8 H 0.30042 0.73853 0.66189 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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