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Li(TbIr)2

Alexandria ALEX

Alex-ID: agm005837372 · Space group: Immm (#71)

Basic Information

Formula
Li(TbIr)2
Alex-ID
agm005837372
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
101.13
ų
Cell a
4.2172
Å
Cell b
5.4522
Å
Cell c
5.4523
Å
α angle
65.23
°
β angle
67.25
°
γ angle
67.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(TbIr)2
Li
1.00 · 20.0%
Tb
2.00 · 40.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6674
eV/atom
Corrected total energy
-32.2375
eV
Raw total energy
-32.2375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Li(TbIr)2

Computed at

2023-08-03 21:26:11.843365

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: agm005837372).

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 agm005837372
data_agm005837372
_cell_length_a     4.21717
_cell_length_b     5.45223
_cell_length_c     5.45232
_cell_angle_alpha  65.23208
_cell_angle_beta   67.24875
_cell_angle_gamma  67.24836
_cell_volume       101.12516
_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 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.70664 0.79337 0.29334 1.00000
  Tb2 Tb 0.29335 0.20663 0.70666 1.00000
  Ir1 Ir 0.00000 0.22679 0.27320 1.00000
  Ir2 Ir 1.00000 0.77321 0.72680 1.00000
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