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Ta(H4Rh)2

Alexandria ALEX

Alex-ID: agm007308683 · Space group: C2/m (#12)

Basic Information

Formula
Ta(H4Rh)2
Alex-ID
agm007308683
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
72.66
ų
Cell a
4.7879
Å
Cell b
4.7879
Å
Cell c
3.5132
Å
α angle
78.93
°
β angle
101.07
°
γ angle
72.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(H4Rh)2
Ta
1.00 · 9.1%
H
8.00 · 72.7%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1973
eV/atom
Formation energy
0.0220
eV/atom
Corrected total energy
-52.2313
eV
Raw total energy
-52.2313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

TaH5 TaHRh3 H2

Computed at

2025-05-28 05:31:35

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: agm007308683).

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 agm007308683
data_agm007308683
_cell_length_a     4.78786
_cell_length_b     4.78786
_cell_length_c     3.51315
_cell_angle_alpha  78.92855
_cell_angle_beta   101.07145
_cell_angle_gamma  72.52535
_cell_volume       72.65635
_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
  H1 H 0.29835 0.93365 0.10807 1.00000
  H2 H 0.06635 0.70165 0.10807 1.00000
  H3 H 0.36934 0.63066 0.68250 1.00000
  H4 H 0.74185 0.74185 0.50000 1.00000
  H5 H 0.25815 0.25815 0.50000 1.00000
  H6 H 0.63066 0.36934 0.31750 1.00000
  H7 H 0.93365 0.29835 0.89193 1.00000
  H8 H 0.70165 0.06635 0.89193 1.00000
  Rh1 Rh 0.30522 0.30522 0.00000 1.00000
  Rh2 Rh 0.69478 0.69478 0.00000 1.00000
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