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Ta2H7

Alexandria ALEX

Alex-ID: agm092519939 · Space group: Pm (#6)

Basic Information

Formula
Ta2H7
Alex-ID
agm092519939
Elements
2
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
62.87
ų
Cell a
3.3008
Å
Cell b
3.9459
Å
Cell c
5.0942
Å
α angle
90.12
°
β angle
71.36
°
γ angle
90.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2H7
Ta
2.00 · 22.2%
H
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-0.0513
eV/atom
Corrected total energy
-46.8452
eV
Raw total energy
-46.8452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_165_spg2

Decomposition

TaH5 TaH2

Computed at

2025-05-27 06:19:12

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: agm092519939).

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 agm092519939
data_agm092519939
_cell_length_a     3.30078
_cell_length_b     3.94588
_cell_length_c     5.09420
_cell_angle_alpha  90.11690
_cell_angle_beta   71.35961
_cell_angle_gamma  90.11646
_cell_volume       62.86865
_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 0.07217 0.38957 0.56023 1.00000
  Ta2 Ta 0.38715 0.88971 0.90294 1.00000
  H1 H 0.19631 0.13788 0.23245 1.00000
  H2 H 0.28796 0.88912 0.56304 1.00000
  H3 H 0.20487 0.63110 0.22683 1.00000
  H4 H 0.66275 0.38889 0.37191 1.00000
  H5 H 0.44586 0.39206 0.80097 1.00000
  H6 H 0.87080 0.64101 0.93602 1.00000
  H7 H 0.87213 0.14066 0.93446 1.00000
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