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LiTi2Rh3

Alexandria ALEX

Alex-ID: agm077779885 · Space group: Cmmm (#65)

Basic Information

Formula
LiTi2Rh3
Alex-ID
agm077779885
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
170.21
ų
Cell a
6.8737
Å
Cell b
6.8737
Å
Cell c
5.9769
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTi2Rh3
Li
2.00 · 16.7%
Ti
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.7172
eV/atom
Corrected total energy
-88.1229
eV
Raw total energy
-88.1229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
4.6581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

LiTi2Rh3

Computed at

2025-01-09 17:34:53

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: agm077779885).

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 agm077779885
data_agm077779885
_cell_length_a     6.87375
_cell_length_b     6.87375
_cell_length_c     5.97691
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.93336
_cell_volume       170.21437
_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 0.16910 0.83090 0.50000 1.00000
  Li2 Li 0.83090 0.16910 0.50000 1.00000
  Ti1 Ti 0.16727 0.83273 0.00000 1.00000
  Ti2 Ti 0.83273 0.16727 0.00000 1.00000
  Ti3 Ti 0.50000 0.50000 0.50000 1.00000
  Ti4 Ti 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.33497 0.66503 0.75185 1.00000
  Rh2 Rh 0.66503 0.33497 0.24815 1.00000
  Rh3 Rh 0.66503 0.33497 0.75185 1.00000
  Rh4 Rh 0.33497 0.66503 0.24815 1.00000
  Rh5 Rh 0.00000 0.00000 0.74947 1.00000
  Rh6 Rh 0.00000 0.00000 0.25053 1.00000
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