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Li5Tl6Rh

Alexandria ALEX

Alex-ID: agm006138136 · Space group: Cmmm (#65)

Basic Information

Formula
Li5Tl6Rh
Alex-ID
agm006138136
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
241.07
ų
Cell a
4.9189
Å
Cell b
6.6970
Å
Cell c
7.7125
Å
α angle
90.00
°
β angle
71.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Tl6Rh
Tl
6.00 · 50.0%
Rh
1.00 · 8.3%
Li
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.1781
eV/atom
Corrected total energy
-33.2558
eV
Raw total energy
-33.2558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
4.3549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

LiTl Li5Tl5Rh2 Tl

Computed at

2023-09-17 08:40:55.449406

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: agm006138136).

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 agm006138136
data_agm006138136
_cell_length_a     4.91891
_cell_length_b     6.69705
_cell_length_c     7.71252
_cell_angle_alpha  89.99996
_cell_angle_beta   71.59512
_cell_angle_gamma  89.99989
_cell_volume       241.07111
_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 0.83520 0.75514 0.33109 1.00000
  Tl2 Tl 0.83519 0.24486 0.33109 1.00000
  Tl3 Tl 0.50000 0.25233 1.00000 1.00000
  Tl4 Tl 0.50000 0.74767 0.00000 1.00000
  Tl5 Tl 0.16481 0.75514 0.66891 1.00000
  Tl6 Tl 0.16480 0.24486 0.66891 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.67520 0.50000 0.64984 1.00000
  Li2 Li 0.34091 0.00000 0.31969 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.65909 1.00000 0.68031 1.00000
  Li5 Li 0.32480 0.50000 0.35016 1.00000
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