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LiTi3Ir4

Alexandria ALEX

Alex-ID: agm017209758 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiTi3Ir4
Alex-ID
agm017209758
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
115.79
ų
Cell a
7.5358
Å
Cell b
7.5358
Å
Cell c
7.5358
Å
α angle
33.45
°
β angle
33.45
°
γ angle
33.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTi3Ir4
Li
1.00 · 12.5%
Ti
3.00 · 37.5%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.7762
eV/atom
Corrected total energy
-67.2519
eV
Raw total energy
-67.2519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1304_spg166

Decomposition

LiTi2Ir3 TiIr

Computed at

2024-07-21 20:52:14.255330

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: agm017209758).

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 agm017209758
data_agm017209758
_cell_length_a     7.53584
_cell_length_b     7.53584
_cell_length_c     7.53584
_cell_angle_alpha  33.44872
_cell_angle_beta   33.44872
_cell_angle_gamma  33.44872
_cell_volume       115.78809
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.25433 0.25433 0.25433 1.00000
  Ti2 Ti 0.74567 0.74567 0.74567 1.00000
  Ti3 Ti 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.87358 0.87358 0.87358 1.00000
  Ir2 Ir 0.37571 0.37571 0.37571 1.00000
  Ir3 Ir 0.12642 0.12642 0.12642 1.00000
  Ir4 Ir 0.62429 0.62429 0.62429 1.00000
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