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Li2Ti2Rh3

Alexandria ALEX

Alex-ID: agm010099253 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Li2Ti2Rh3
Alex-ID
agm010099253
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
109.93
ų
Cell a
11.8106
Å
Cell b
11.8106
Å
Cell c
3.0501
Å
α angle
90.00
°
β angle
90.00
°
γ angle
165.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ti2Rh3
Li
2.00 · 28.6%
Ti
2.00 · 28.6%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-0.5894
eV/atom
Corrected total energy
-45.7976
eV
Raw total energy
-45.7976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_164_spg65

Decomposition

LiTi2Rh3 Li

Computed at

2024-05-04 11:33:16.179647

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: agm010099253).

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 agm010099253
data_agm010099253
_cell_length_a     11.81064
_cell_length_b     11.81064
_cell_length_c     3.05014
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  165.02701
_cell_volume       109.92551
_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 0.30099 0.69901 0.50000 1.00000
  Li2 Li 0.69901 0.30099 0.50000 1.00000
  Ti1 Ti 0.42902 0.57098 0.50000 1.00000
  Ti2 Ti 0.57098 0.42902 0.50000 1.00000
  Rh1 Rh 0.12864 0.87136 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.87136 0.12864 0.00000 1.00000
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