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TaCd(H4Pd)2

Alexandria ALEX

Alex-ID: agm007447241 · Space group: C2/m (#12)

Basic Information

Formula
TaCd(H4Pd)2
Alex-ID
agm007447241
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.84
ų
Cell a
3.1140
Å
Cell b
5.0900
Å
Cell c
6.6450
Å
α angle
80.61
°
β angle
90.00
°
γ angle
107.73
°

Composition

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

Energy & Stability

Energy above hull
0.1571
eV/atom
Formation energy
-0.0071
eV/atom
Corrected total energy
-49.1650
eV
Raw total energy
-49.1650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_972_spg12

Decomposition

Cd(HPd)2 TaH5 H4Pd CdPd

Computed at

2025-05-27 08:23:37

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: agm007447241).

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 agm007447241
data_agm007447241
_cell_length_a     3.11396
_cell_length_b     5.08996
_cell_length_c     6.64497
_cell_angle_alpha  80.60571
_cell_angle_beta   90.00134
_cell_angle_gamma  107.72511
_cell_volume       98.83858
_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
  Ta1 Ta 0.99986 0.99976 0.00006 1.00000
  Cd1 Cd 0.00016 0.00034 0.49988 1.00000
  H1 H 0.38761 0.77358 0.95725 1.00000
  H2 H 0.19089 0.38225 0.82948 1.00000
  H3 H 0.52071 0.04097 0.78944 1.00000
  H4 H 0.61218 0.22598 0.04289 1.00000
  H5 H 0.47938 0.95905 0.21049 1.00000
  H6 H 0.80891 0.61739 0.17126 1.00000
  H7 H 0.13491 0.26974 0.19320 1.00000
  H8 H 0.86541 0.73093 0.80556 1.00000
  Pd1 Pd 0.70338 0.40692 0.69118 1.00000
  Pd2 Pd 0.29660 0.59310 0.30931 1.00000
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