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TaH6Rh5

Alexandria ALEX

Alex-ID: agm006586007 · Space group: P-1 (#2)

Basic Information

Formula
TaH6Rh5
Alex-ID
agm006586007
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
110.55
ų
Cell a
4.0231
Å
Cell b
5.3047
Å
Cell c
6.1147
Å
α angle
68.63
°
β angle
90.11
°
γ angle
67.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaH6Rh5
Ta
1.00 · 8.3%
H
6.00 · 50.0%
Rh
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1179
eV/atom
Formation energy
-0.1542
eV/atom
Corrected total energy
-69.8989
eV
Raw total energy
-69.8989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0565
eV
DOS at Fermi level
6.3616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_60_spg12

Decomposition

TaHRh3 H8Rh3 Ta2HRh6

Computed at

2024-02-28 18:22:48.197947

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: agm006586007).

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 agm006586007
data_agm006586007
_cell_length_a     4.02306
_cell_length_b     5.30473
_cell_length_c     6.11474
_cell_angle_alpha  68.62549
_cell_angle_beta   90.11247
_cell_angle_gamma  67.29372
_cell_volume       110.54570
_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
  H1 H 0.74257 0.96192 0.29478 1.00000
  H2 H 0.56767 0.32337 0.41226 1.00000
  H3 H 0.92224 0.61535 0.11852 1.00000
  H4 H 0.07776 0.38465 0.88148 1.00000
  H5 H 0.43233 0.67663 0.58774 1.00000
  H6 H 0.25743 0.03808 0.70522 1.00000
  Rh1 Rh 0.34792 0.31482 0.15250 1.00000
  Rh2 Rh 0.61192 0.68305 0.31074 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
  Rh4 Rh 0.38808 0.31695 0.68926 1.00000
  Rh5 Rh 0.65208 0.68518 0.84750 1.00000
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