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LiSc6Ir5

Alexandria ALEX

Alex-ID: agm064804243 · Space group: Cmmm (#65)

Basic Information

Formula
LiSc6Ir5
Alex-ID
agm064804243
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
204.49
ų
Cell a
7.3151
Å
Cell b
7.3151
Å
Cell c
6.3820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc6Ir5
Li
1.00 · 8.3%
Sc
6.00 · 50.0%
Ir
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.8850
eV/atom
Corrected total energy
-94.8280
eV
Raw total energy
-94.8280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
7.6586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_89_spg12

Decomposition

LiSc4Ir3 ScIr

Computed at

2024-10-14 07:04:11.428266

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: agm064804243).

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 agm064804243
data_agm064804243
_cell_length_a     7.31509
_cell_length_b     7.31509
_cell_length_c     6.38201
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.21596
_cell_volume       204.49314
_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 0.50000 1.00000
  Sc1 Sc 0.83164 0.16836 0.74999 1.00000
  Sc2 Sc 0.83164 0.16836 0.25001 1.00000
  Sc3 Sc 0.50000 0.50000 0.24762 1.00000
  Sc4 Sc 0.50000 0.50000 0.75238 1.00000
  Sc5 Sc 0.16836 0.83164 0.74999 1.00000
  Sc6 Sc 0.16836 0.83164 0.25001 1.00000
  Ir1 Ir 0.66714 0.33286 0.00000 1.00000
  Ir2 Ir 0.33602 0.66398 0.50000 1.00000
  Ir3 Ir 0.00000 0.00000 0.00000 1.00000
  Ir4 Ir 0.66398 0.33602 0.50000 1.00000
  Ir5 Ir 0.33286 0.66714 0.00000 1.00000
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