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Ta2HPd7

Alexandria ALEX

Alex-ID: agm007632618 · Space group: P1 (#1)

Basic Information

Formula
Ta2HPd7
Alex-ID
agm007632618
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
145.42
ų
Cell a
4.9510
Å
Cell b
4.8792
Å
Cell c
6.3741
Å
α angle
74.80
°
β angle
83.79
°
γ angle
78.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2HPd7
Ta
2.00 · 20.0%
H
1.00 · 10.0%
Pd
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-0.3091
eV/atom
Corrected total energy
-66.3854
eV
Raw total energy
-66.3854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0722
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_355_spg2

Decomposition

TaPd3 HPd

Computed at

2024-03-16 10:15:14.382840

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: agm007632618).

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 agm007632618
data_agm007632618
_cell_length_a     4.95104
_cell_length_b     4.87920
_cell_length_c     6.37412
_cell_angle_alpha  74.79539
_cell_angle_beta   83.78673
_cell_angle_gamma  78.63779
_cell_volume       145.41744
_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 0.68630 0.68344 0.07644 1.00000
  Ta2 Ta 0.92014 0.80515 0.60777 1.00000
  H1 H 0.17787 0.62504 0.39657 1.00000
  Pd1 Pd 0.13846 0.91163 0.16069 1.00000
  Pd2 Pd 0.23219 0.47874 0.94044 1.00000
  Pd3 Pd 0.58752 0.13092 0.27201 1.00000
  Pd4 Pd 0.02355 0.33171 0.39443 1.00000
  Pd5 Pd 0.38619 0.00576 0.73093 1.00000
  Pd6 Pd 0.50025 0.57675 0.50713 1.00000
  Pd7 Pd 0.81101 0.23822 0.83794 1.00000
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