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TaH8Rh3

Alexandria ALEX

Alex-ID: agm007406645 · Space group: C2/m (#12)

Basic Information

Formula
TaH8Rh3
Alex-ID
agm007406645
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
94.67
ų
Cell a
4.8134
Å
Cell b
4.8134
Å
Cell c
5.6889
Å
α angle
62.16
°
β angle
62.16
°
γ angle
58.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaH8Rh3
Ta
1.00 · 8.3%
H
8.00 · 66.7%
Rh
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.0834
eV/atom
Corrected total energy
-60.8251
eV
Raw total energy
-60.8251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0367
eV
DOS at Fermi level
1.6917
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_404_spg8

Decomposition

TaHRh3 H2

Computed at

2024-03-05 23:14:21.594286

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: agm007406645).

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 agm007406645
data_agm007406645
_cell_length_a     4.81338
_cell_length_b     4.81338
_cell_length_c     5.68890
_cell_angle_alpha  62.15955
_cell_angle_beta   62.15955
_cell_angle_gamma  58.19769
_cell_volume       94.67470
_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 0.75332 0.75332 0.24523 1.00000
  H2 H 0.73240 0.73240 0.78186 1.00000
  H3 H 0.24668 0.24668 0.75477 1.00000
  H4 H 0.68809 0.19127 0.83279 1.00000
  H5 H 0.31191 0.80873 0.16721 1.00000
  H6 H 0.19127 0.68809 0.83279 1.00000
  H7 H 0.80873 0.31191 0.16721 1.00000
  H8 H 0.26760 0.26760 0.21814 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.62691 0.62691 0.60061 1.00000
  Rh3 Rh 0.37309 0.37309 0.39939 1.00000
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