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TmH12Rh5

Alexandria ALEX

Alex-ID: agm006539734 · Space group: P-1 (#2)

Basic Information

Formula
TmH12Rh5
Alex-ID
agm006539734
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
146.62
ų
Cell a
5.0540
Å
Cell b
4.7017
Å
Cell c
6.9350
Å
α angle
94.09
°
β angle
103.82
°
γ angle
111.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH12Rh5
Tm
1.00 · 5.6%
H
12.00 · 66.7%
Rh
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-0.2308
eV/atom
Corrected total energy
-84.2608
eV
Raw total energy
-84.2608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
3.3981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_28_spg2

Decomposition

Tm2(H3Rh)3 H8Rh3 Rh

Computed at

2024-02-26 10:35:51

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: agm006539734).

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 agm006539734
data_agm006539734
_cell_length_a     5.05401
_cell_length_b     4.70175
_cell_length_c     6.93498
_cell_angle_alpha  94.08743
_cell_angle_beta   103.81708
_cell_angle_gamma  111.45769
_cell_volume       146.62095
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.75104 0.37247 0.76913 1.00000
  H2 H 0.24896 0.62753 0.23087 1.00000
  H3 H 0.26053 0.81926 0.97252 1.00000
  H4 H 0.73947 0.18074 0.02748 1.00000
  H5 H 0.78865 0.92130 0.42424 1.00000
  H6 H 0.21135 0.07870 0.57576 1.00000
  H7 H 0.82071 0.34717 0.37934 1.00000
  H8 H 0.17929 0.65283 0.62066 1.00000
  H9 H 0.22978 0.26681 0.87242 1.00000
  H10 H 0.77022 0.73319 0.12758 1.00000
  H11 H 0.26388 0.07820 0.24589 1.00000
  H12 H 0.73612 0.92180 0.75411 1.00000
  Rh1 Rh 0.95870 0.25027 0.63400 1.00000
  Rh2 Rh 0.04130 0.74973 0.36600 1.00000
  Rh3 Rh 0.45386 0.03933 0.79351 1.00000
  Rh4 Rh 0.54614 0.96067 0.20649 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
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