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Tl2H5Rh2

Alexandria ALEX

Alex-ID: agm006284451 · Space group: C2/m (#12)

Basic Information

Formula
Tl2H5Rh2
Alex-ID
agm006284451
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.77
ų
Cell a
4.9312
Å
Cell b
4.9312
Å
Cell c
7.0536
Å
α angle
75.11
°
β angle
75.11
°
γ angle
41.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2H5Rh2
Tl
2.00 · 22.2%
H
5.00 · 55.6%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
0.0034
eV/atom
Corrected total energy
-35.6034
eV
Raw total energy
-35.6034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_490_spg12

Decomposition

H8Rh3 Tl Rh

Computed at

2024-02-21 12:44:45

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: agm006284451).

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 agm006284451
data_agm006284451
_cell_length_a     4.93118
_cell_length_b     4.93118
_cell_length_c     7.05359
_cell_angle_alpha  75.11123
_cell_angle_beta   75.11123
_cell_angle_gamma  41.73154
_cell_volume       109.76872
_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 0.62318 0.62318 0.70322 1.00000
  Tl2 Tl 0.37682 0.37682 0.29678 1.00000
  H1 H 0.68515 0.68515 0.09340 1.00000
  H2 H 0.31485 0.31485 0.90660 1.00000
  H3 H 0.95512 0.95512 0.63446 1.00000
  H4 H 0.04488 0.04488 0.36554 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.86447 0.86447 0.86587 1.00000
  Rh2 Rh 0.13553 0.13553 0.13413 1.00000
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