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TaV(H4Pd)2

Alexandria ALEX

Alex-ID: agm007617860 · Space group: C2/m (#12)

Basic Information

Formula
TaV(H4Pd)2
Alex-ID
agm007617860
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.23
ų
Cell a
2.7974
Å
Cell b
5.2842
Å
Cell c
7.7886
Å
α angle
108.43
°
β angle
79.57
°
γ angle
90.09
°

Composition

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

Energy & Stability

Energy above hull
0.0979
eV/atom
Formation energy
-0.1103
eV/atom
Corrected total energy
-58.5980
eV
Raw total energy
-58.5980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
2.8603
Total magnetisation
1.2925
μB

Additional Information

Prototype ID

ABC2D8_1913_spg12

Decomposition

TaPd3 Ta2VH8 H4Pd VH2

Computed at

2024-02-08 05:47:04

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: agm007617860).

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 agm007617860
data_agm007617860
_cell_length_a     2.79743
_cell_length_b     5.28419
_cell_length_c     7.78864
_cell_angle_alpha  108.43308
_cell_angle_beta   79.57352
_cell_angle_gamma  90.09171
_cell_volume       107.23115
_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 0.75543 0.32754 0.48661 1.00000
  H2 H 0.94059 0.72059 0.11823 1.00000
  H3 H 0.24457 0.67246 0.51339 1.00000
  H4 H 0.91509 0.39836 0.17121 1.00000
  H5 H 0.08491 0.60164 0.82879 1.00000
  H6 H 0.59436 0.99966 0.81195 1.00000
  H7 H 0.40564 0.00034 0.18805 1.00000
  H8 H 0.05941 0.27941 0.88177 1.00000
  Pd1 Pd 0.33230 0.34599 0.33499 1.00000
  Pd2 Pd 0.66770 0.65401 0.66501 1.00000
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