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TlRh5

Alexandria ALEX

Alex-ID: agm005479219 · Space group: Cm (#8)

Basic Information

Formula
TlRh5
Alex-ID
agm005479219
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
92.91
ų
Cell a
5.2924
Å
Cell b
5.2924
Å
Cell c
6.6872
Å
α angle
74.86
°
β angle
74.86
°
γ angle
31.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlRh5
Tl
1.00 · 16.7%
Rh
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1750
eV/atom
Formation energy
0.1750
eV/atom
Corrected total energy
-38.0735
eV
Raw total energy
-38.0735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
9.7928
Total magnetisation
-0.0016
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

Rh Tl

Computed at

2023-03-21 18:49:03.008072

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: agm005479219).

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 agm005479219
data_agm005479219
_cell_length_a     5.29238
_cell_length_b     5.29238
_cell_length_c     6.68721
_cell_angle_alpha  74.85665
_cell_angle_beta   74.85665
_cell_angle_gamma  31.01896
_cell_volume       92.90697
_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 0.28237 0.28237 0.94383 1.00000
  Rh1 Rh 0.00675 0.00675 0.00033 1.00000
  Rh2 Rh 0.33254 0.33254 0.34435 1.00000
  Rh3 Rh 0.65909 0.65909 0.65899 1.00000
  Rh4 Rh 0.60641 0.60641 0.28640 1.00000
  Rh5 Rh 0.94618 0.94618 0.59944 1.00000
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