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Ta(HPd2)4

Alexandria ALEX

Alex-ID: agm097950106 · Space group: Cm (#8)

Basic Information

Formula
Ta(HPd2)4
Alex-ID
agm097950106
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
152.20
ų
Cell a
2.9114
Å
Cell b
7.5425
Å
Cell c
8.2792
Å
α angle
58.97
°
β angle
79.80
°
γ angle
78.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(HPd2)4
Ta
1.00 · 7.7%
H
4.00 · 30.8%
Pd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-0.2084
eV/atom
Corrected total energy
-69.0631
eV
Raw total energy
-69.0631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_147_spg2

Decomposition

TaPd5 TaPd3 HPd

Computed at

2025-06-21 18:53:37

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: agm097950106).

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 agm097950106
data_agm097950106
_cell_length_a     2.91144
_cell_length_b     7.54245
_cell_length_c     8.27919
_cell_angle_alpha  58.96724
_cell_angle_beta   79.80487
_cell_angle_gamma  78.84839
_cell_volume       152.19569
_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 0.48444 0.10614 0.00323 1.00000
  H1 H 0.59069 0.73520 0.16857 1.00000
  H2 H 0.31280 0.66128 0.79447 1.00000
  H3 H 0.05280 0.44599 0.51902 1.00000
  H4 H 0.83285 0.97452 0.43259 1.00000
  Pd1 Pd 0.30311 0.14250 0.32498 1.00000
  Pd2 Pd 0.15398 0.76551 0.01038 1.00000
  Pd3 Pd 0.44911 0.49170 0.68372 1.00000
  Pd4 Pd 0.11038 0.15963 0.69531 1.00000
  Pd5 Pd 0.96926 0.81098 0.32419 1.00000
  Pd6 Pd 0.63542 0.45415 0.35011 1.00000
  Pd7 Pd 0.82568 0.41637 0.00985 1.00000
  Pd8 Pd 0.77948 0.83604 0.68358 1.00000
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