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Li(Tb2Ir)2

Alexandria ALEX

Alex-ID: agm003459643 · Space group: C2 (#5)

Basic Information

Formula
Li(Tb2Ir)2
Alex-ID
agm003459643
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
332.48
ų
Cell a
8.6528
Å
Cell b
8.5401
Å
Cell c
6.8099
Å
α angle
113.50
°
β angle
113.17
°
γ angle
111.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Tb2Ir)2
Li
2.00 · 14.3%
Tb
8.00 · 57.1%
Ir
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.5659
eV/atom
Corrected total energy
-84.2521
eV
Raw total energy
-84.2521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0464
eV
DOS at Fermi level
8.3286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1468_spg5

Decomposition

Tb7Ir3 LiTb2Ir Tb5Ir3

Computed at

2022-02-18 01:06:52.606858

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: agm003459643).

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 agm003459643
data_agm003459643
_cell_length_a     8.65283
_cell_length_b     8.54006
_cell_length_c     6.80994
_cell_angle_alpha  113.49816
_cell_angle_beta   113.16617
_cell_angle_gamma  111.52571
_cell_volume       332.48028
_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 0.12262 0.53200 0.34927 1.00000
  Li2 Li 0.98474 0.07521 0.05212 1.00000
  Tb1 Tb 0.05347 0.30338 0.57892 1.00000
  Tb2 Tb 0.41515 0.52642 0.23275 1.00000
  Tb3 Tb 0.83825 0.57429 0.61835 1.00000
  Tb4 Tb 0.69197 0.08042 0.64845 1.00000
  Tb5 Tb 0.33530 0.06051 0.10653 1.00000
  Tb6 Tb 0.26935 0.03301 0.56431 1.00000
  Tb7 Tb 0.55321 0.80336 0.98139 1.00000
  Tb8 Tb 0.77211 0.54703 0.06740 1.00000
  Ir1 Ir 0.41641 0.39428 0.56062 1.00000
  Ir2 Ir 0.89804 0.91071 0.54258 1.00000
  Ir3 Ir 0.69027 0.21288 0.10642 1.00000
  Ir4 Ir 0.20912 0.69649 0.09086 1.00000
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