Navigation

HEAS Data Platform · Materials Science Database

Tm(H2Rh)2

Alexandria ALEX

Alex-ID: agm073032065 · Space group: Fd-3m (#227)

Basic Information

Formula
Tm(H2Rh)2
Alex-ID
agm073032065
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
135.73
ų
Cell a
5.7685
Å
Cell b
5.7685
Å
Cell c
5.7685
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(H2Rh)2
Tm
2.00 · 14.3%
H
8.00 · 57.1%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1723
eV/atom
Formation energy
-0.3828
eV/atom
Corrected total energy
-69.6257
eV
Raw total energy
-69.6257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_50_spg141

Decomposition

Tm(HRh)3 Tm2(H3Rh)3

Computed at

2024-10-28 23:20:59

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: agm073032065).

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 agm073032065
data_agm073032065
_cell_length_a     5.76848
_cell_length_b     5.76848
_cell_length_c     5.76848
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       135.72789
_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 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.25000 0.25000 0.25000 1.00000
  H1 H 0.40376 0.40376 0.78871 1.00000
  H2 H 0.84624 0.46129 0.84624 1.00000
  H3 H 0.40376 0.40376 0.40376 1.00000
  H4 H 0.46129 0.84624 0.84624 1.00000
  H5 H 0.40376 0.78871 0.40376 1.00000
  H6 H 0.84624 0.84624 0.46129 1.00000
  H7 H 0.78871 0.40376 0.40376 1.00000
  H8 H 0.84624 0.84624 0.84624 1.00000
  Rh1 Rh 0.62500 0.62500 0.62500 1.00000
  Rh2 Rh 0.12500 0.62500 0.62500 1.00000
  Rh3 Rh 0.62500 0.62500 0.12500 1.00000
  Rh4 Rh 0.62500 0.12500 0.62500 1.00000
Get direct link