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Li3ThIr2

Alexandria ALEX

Alex-ID: agm005808740 · Space group: C2/m (#12)

Basic Information

Formula
Li3ThIr2
Alex-ID
agm005808740
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.43
ų
Cell a
3.9739
Å
Cell b
7.1229
Å
Cell c
9.0078
Å
α angle
121.91
°
β angle
90.00
°
γ angle
106.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3ThIr2
Li
6.00 · 50.0%
Th
2.00 · 16.7%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-0.3958
eV/atom
Corrected total energy
-66.5208
eV
Raw total energy
-66.5208
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0848
eV
DOS at Fermi level
4.0287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_865_spg12

Decomposition

LiThIr Li2Ir

Computed at

2023-08-22 09:26:45.913781

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: agm005808740).

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 agm005808740
data_agm005808740
_cell_length_a     3.97388
_cell_length_b     7.12290
_cell_length_c     9.00777
_cell_angle_alpha  121.90543
_cell_angle_beta   90.00000
_cell_angle_gamma  106.19759
_cell_volume       204.43007
_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 0.25896 0.51791 0.41814 1.00000
  Li2 Li 0.93441 0.86883 0.58534 1.00000
  Li3 Li 0.58230 0.16460 0.67748 1.00000
  Li4 Li 0.41770 0.83540 0.32252 1.00000
  Li5 Li 0.06559 0.13117 0.41466 1.00000
  Li6 Li 0.74104 0.48209 0.58186 1.00000
  Th1 Th 0.87429 0.74858 0.00847 1.00000
  Th2 Th 0.12571 0.25142 0.99153 1.00000
  Ir1 Ir 0.43652 0.87303 0.79841 1.00000
  Ir2 Ir 0.56348 0.12697 0.20159 1.00000
  Ir3 Ir 0.77712 0.55423 0.23554 1.00000
  Ir4 Ir 0.22288 0.44577 0.76446 1.00000
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