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TlH4Rh

Alexandria ALEX

Alex-ID: agm007616092 · Space group: R-3m (#166)

Basic Information

Formula
TlH4Rh
Alex-ID
agm007616092
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
144.26
ų
Cell a
7.1556
Å
Cell b
7.1556
Å
Cell c
7.1556
Å
α angle
41.32
°
β angle
41.32
°
γ angle
41.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlH4Rh
Tl
2.00 · 16.7%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
0.0500
eV/atom
Corrected total energy
-44.7538
eV
Raw total energy
-44.7538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4212_spg166

Decomposition

H8Rh3 Tl TlH3

Computed at

2024-04-22 07:00:13.893651

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: agm007616092).

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 agm007616092
data_agm007616092
_cell_length_a     7.15556
_cell_length_b     7.15556
_cell_length_c     7.15556
_cell_angle_alpha  41.31627
_cell_angle_beta   41.31627
_cell_angle_gamma  41.31627
_cell_volume       144.26247
_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 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  H1 H 0.22439 0.22439 0.22439 1.00000
  H2 H 0.90308 0.47717 0.47717 1.00000
  H3 H 0.77561 0.77561 0.77561 1.00000
  H4 H 0.47717 0.47717 0.90308 1.00000
  H5 H 0.52283 0.52283 0.09692 1.00000
  H6 H 0.47717 0.90308 0.47717 1.00000
  H7 H 0.52283 0.09692 0.52283 1.00000
  H8 H 0.09692 0.52283 0.52283 1.00000
  Rh1 Rh 0.30875 0.30875 0.30875 1.00000
  Rh2 Rh 0.69125 0.69125 0.69125 1.00000
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