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Li3Tl3Rh

Alexandria ALEX

Alex-ID: agm005966469 · Space group: Imm2 (#44)

Basic Information

Formula
Li3Tl3Rh
Alex-ID
agm005966469
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
136.39
ų
Cell a
4.5111
Å
Cell b
3.1833
Å
Cell c
9.8907
Å
α angle
99.26
°
β angle
103.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Tl3Rh
Li
3.00 · 42.9%
Tl
3.00 · 42.9%
Rh
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
-0.1048
eV/atom
Corrected total energy
-20.9251
eV
Raw total energy
-20.9251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

LiTl Li5Tl5Rh2

Computed at

2023-08-06 04:53:09.236930

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: agm005966469).

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 agm005966469
data_agm005966469
_cell_length_a     4.51111
_cell_length_b     3.18329
_cell_length_c     9.89068
_cell_angle_alpha  99.26052
_cell_angle_beta   103.18221
_cell_angle_gamma  90.00000
_cell_volume       136.38731
_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
  Li1 Li 0.14721 0.64721 0.29443 1.00000
  Li2 Li 0.86022 0.36022 0.72044 1.00000
  Li3 Li 0.56299 0.56299 0.12597 1.00000
  Tl1 Tl 0.30538 0.80538 0.61076 1.00000
  Tl2 Tl 0.70027 0.20027 0.40054 1.00000
  Tl3 Tl 0.99280 0.99280 0.98559 1.00000
  Rh1 Rh 0.43113 0.43113 0.86227 1.00000
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