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TmH6Rh

Alexandria ALEX

Alex-ID: agm079758461 · Space group: F-43m (#216)

Basic Information

Formula
TmH6Rh
Alex-ID
agm079758461
Elements
3
Sites
8
Space group
F-43m (#216)
Crystal system
cubic
Volume
74.98
ų
Cell a
4.7256
Å
Cell b
4.7407
Å
Cell c
4.7314
Å
α angle
59.86
°
β angle
60.21
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH6Rh
Tm
1.00 · 12.5%
H
6.00 · 75.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5163
eV/atom
Corrected total energy
-35.3918
eV
Raw total energy
-35.3918
eV

Electronic Structure

Indirect band gap
2.6935
eV
Direct band gap
3.2412
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_59_spg160

Decomposition

TmH6Rh

Computed at

2025-06-26 11:50:44

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: agm079758461).

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 agm079758461
data_agm079758461
_cell_length_a     4.72558
_cell_length_b     4.74074
_cell_length_c     4.73138
_cell_angle_alpha  59.86159
_cell_angle_beta   60.21339
_cell_angle_gamma  59.97992
_cell_volume       74.98014
_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
  Tm1 Tm 0.06235 0.93762 0.06233 1.00000
  H1 H 0.56001 0.93972 0.06505 1.00000
  H2 H 0.06401 0.93953 0.56048 1.00000
  H3 H 0.56077 0.43566 0.06487 1.00000
  H4 H 0.06520 0.43514 0.56001 1.00000
  H5 H 0.06338 0.43705 0.06278 1.00000
  H6 H 0.56177 0.93778 0.56199 1.00000
  Rh1 Rh 0.31250 0.18749 0.31249 1.00000
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