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TaV(H3Pd)2

Alexandria ALEX

Alex-ID: agm007677952 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
TaV(H3Pd)2
Alex-ID
agm007677952
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
82.37
ų
Cell a
4.2665
Å
Cell b
4.5201
Å
Cell c
5.3141
Å
α angle
117.11
°
β angle
111.05
°
γ angle
92.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaV(H3Pd)2
Ta
1.00 · 10.0%
V
1.00 · 10.0%
H
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2133
eV/atom
Formation energy
-0.0333
eV/atom
Corrected total energy
-51.1280
eV
Raw total energy
-51.1280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
3.3100
Total magnetisation
0.5767
μB

Additional Information

Prototype ID

ABC2D6_718_spg12

Decomposition

TaPd3 Ta2VH8 H4Pd VH2

Computed at

2025-05-27 20:40:14

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: agm007677952).

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 agm007677952
data_agm007677952
_cell_length_a     4.26647
_cell_length_b     4.52014
_cell_length_c     5.31415
_cell_angle_alpha  117.10805
_cell_angle_beta   111.05459
_cell_angle_gamma  92.65011
_cell_volume       82.37176
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  H1 H 0.64323 0.93733 0.13821 1.00000
  H2 H 0.61153 0.58319 0.73652 1.00000
  H3 H 0.85436 0.40352 0.24274 1.00000
  H4 H 0.35677 0.06267 0.86179 1.00000
  H5 H 0.38847 0.41681 0.26348 1.00000
  H6 H 0.14564 0.59648 0.75726 1.00000
  Pd1 Pd 0.79274 0.22022 0.56937 1.00000
  Pd2 Pd 0.20726 0.77978 0.43063 1.00000
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