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TlH3Rh

Alexandria ALEX

Alex-ID: agm008026232 · Space group: C2/c (#15)

Basic Information

Formula
TlH3Rh
Alex-ID
agm008026232
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
249.62
ų
Cell a
7.3119
Å
Cell b
7.3119
Å
Cell c
5.3555
Å
α angle
69.32
°
β angle
69.32
°
γ angle
87.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlH3Rh
Tl
4.00 · 20.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0910
eV/atom
Formation energy
0.0132
eV/atom
Corrected total energy
-77.4829
eV
Raw total energy
-77.4829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0733
eV
DOS at Fermi level
4.7590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_536_spg15

Decomposition

H8Rh3 Tl TlH3

Computed at

2024-03-15 18:19:02.349005

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: agm008026232).

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 agm008026232
data_agm008026232
_cell_length_a     7.31192
_cell_length_b     7.31192
_cell_length_c     5.35551
_cell_angle_alpha  69.32328
_cell_angle_beta   69.32328
_cell_angle_gamma  87.34347
_cell_volume       249.62399
_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
  Tl1 Tl 0.34978 0.65022 0.75000 1.00000
  Tl2 Tl 0.65022 0.34978 0.25000 1.00000
  Tl3 Tl 0.87168 0.12832 0.75000 1.00000
  Tl4 Tl 0.12832 0.87168 0.25000 1.00000
  H1 H 0.29554 0.09538 0.60578 1.00000
  H2 H 0.90462 0.70446 0.89422 1.00000
  H3 H 0.70446 0.90462 0.39422 1.00000
  H4 H 0.09538 0.29554 0.10578 1.00000
  H5 H 0.23866 0.39171 0.41701 1.00000
  H6 H 0.60829 0.76134 0.08299 1.00000
  H7 H 0.76134 0.60829 0.58299 1.00000
  H8 H 0.39171 0.23866 0.91701 1.00000
  H9 H 0.44926 0.04479 0.25575 1.00000
  H10 H 0.95521 0.55074 0.24425 1.00000
  H11 H 0.55074 0.95521 0.74425 1.00000
  H12 H 0.04479 0.44926 0.75575 1.00000
  Rh1 Rh 0.19259 0.28392 0.77803 1.00000
  Rh2 Rh 0.71608 0.80741 0.72197 1.00000
  Rh3 Rh 0.80741 0.71608 0.22197 1.00000
  Rh4 Rh 0.28392 0.19259 0.27803 1.00000
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