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Ta(ReH4)2

Alexandria ALEX

Alex-ID: agm006473705 · Space group: C2/m (#12)

Basic Information

Formula
Ta(ReH4)2
Alex-ID
agm006473705
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
75.81
ų
Cell a
4.5663
Å
Cell b
4.5663
Å
Cell c
3.8687
Å
α angle
79.74
°
β angle
79.74
°
γ angle
101.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(ReH4)2
Ta
1.00 · 9.1%
Re
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2612
eV/atom
Formation energy
0.1797
eV/atom
Corrected total energy
-60.6901
eV
Raw total energy
-60.6901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1004_spg8

Decomposition

TaReH6 Re8H H2

Computed at

2024-02-29 23:55:42.166076

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: agm006473705).

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 agm006473705
data_agm006473705
_cell_length_a     4.56631
_cell_length_b     4.56631
_cell_length_c     3.86872
_cell_angle_alpha  79.73599
_cell_angle_beta   79.73599
_cell_angle_gamma  101.61884
_cell_volume       75.80799
_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 0.50000 1.00000
  Re1 Re 0.29646 0.70354 0.00000 1.00000
  Re2 Re 0.70354 0.29646 0.00000 1.00000
  H1 H 0.07833 0.32553 0.79282 1.00000
  H2 H 0.32553 0.07833 0.79282 1.00000
  H3 H 0.35142 0.35142 0.29578 1.00000
  H4 H 0.72130 0.27870 0.50000 1.00000
  H5 H 0.27870 0.72130 0.50000 1.00000
  H6 H 0.64858 0.64858 0.70422 1.00000
  H7 H 0.67447 0.92167 0.20718 1.00000
  H8 H 0.92167 0.67447 0.20718 1.00000
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