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Tl3H2Rh

Alexandria ALEX

Alex-ID: agm070966925 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Tl3H2Rh
Alex-ID
agm070966925
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
760.37
ų
Cell a
9.1273
Å
Cell b
9.1273
Å
Cell c
9.1273
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3H2Rh
Tl
12.00 · 50.0%
H
8.00 · 33.3%
Rh
4.00 · 16.7%

Energy & Stability

Energy above hull
0.3304
eV/atom
Formation energy
0.2849
eV/atom
Corrected total energy
-76.8802
eV
Raw total energy
-76.8802
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0381
eV
DOS at Fermi level
19.2618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5987_spg212

Decomposition

H8Rh3 Tl Rh

Computed at

2024-08-06 20:24:50.847885

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: agm070966925).

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 agm070966925
data_agm070966925
_cell_length_a     9.12728
_cell_length_b     9.12728
_cell_length_c     9.12728
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       760.36875
_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 0.62500 0.22984 0.02016 1.00000
  Tl2 Tl 0.87500 0.77016 0.52016 1.00000
  Tl3 Tl 0.37500 0.72984 0.47984 1.00000
  Tl4 Tl 0.12500 0.27016 0.97984 1.00000
  Tl5 Tl 0.02016 0.62500 0.22984 1.00000
  Tl6 Tl 0.52016 0.87500 0.77016 1.00000
  Tl7 Tl 0.47984 0.37500 0.72984 1.00000
  Tl8 Tl 0.97984 0.12500 0.27016 1.00000
  Tl9 Tl 0.22984 0.02016 0.62500 1.00000
  Tl10 Tl 0.77016 0.52016 0.87500 1.00000
  Tl11 Tl 0.72984 0.47984 0.37500 1.00000
  Tl12 Tl 0.27016 0.97984 0.12500 1.00000
  H1 H 0.73339 0.73339 0.73339 1.00000
  H2 H 0.76661 0.26661 0.23339 1.00000
  H3 H 0.26661 0.23339 0.76661 1.00000
  H4 H 0.23339 0.76661 0.26661 1.00000
  H5 H 0.98339 0.48339 0.01661 1.00000
  H6 H 0.51661 0.51661 0.51661 1.00000
  H7 H 0.48339 0.01661 0.98339 1.00000
  H8 H 0.01661 0.98339 0.48339 1.00000
  Rh1 Rh 0.62500 0.62500 0.62500 1.00000
  Rh2 Rh 0.87500 0.37500 0.12500 1.00000
  Rh3 Rh 0.37500 0.12500 0.87500 1.00000
  Rh4 Rh 0.12500 0.87500 0.37500 1.00000
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