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LuSi2Ir

Alexandria ALEX

Alex-ID: agm077675112 · Space group: Immm (#71)

Basic Information

Formula
LuSi2Ir
Alex-ID
agm077675112
Elements
3
Sites
16
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
277.17
ų
Cell a
9.2416
Å
Cell b
9.2416
Å
Cell c
9.2416
Å
α angle
154.49
°
β angle
124.79
°
γ angle
61.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuSi2Ir
Lu
4.00 · 25.0%
Si
8.00 · 50.0%
Ir
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9242
eV/atom
Corrected total energy
-111.6989
eV
Raw total energy
-111.6989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0565
eV
DOS at Fermi level
6.9480
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC2_201_spg71

Decomposition

LuSi2Ir

Computed at

2025-01-13 00:17:58

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: agm077675112).

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 agm077675112
data_agm077675112
_cell_length_a     9.24159
_cell_length_b     9.24159
_cell_length_c     9.24159
_cell_angle_alpha  154.49197
_cell_angle_beta   124.79371
_cell_angle_gamma  61.76114
_cell_volume       277.16844
_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
  Lu1 Lu 0.29628 0.79628 0.50000 1.00000
  Lu2 Lu 0.70372 0.20372 0.50000 1.00000
  Lu3 Lu 0.74534 1.00000 0.74534 1.00000
  Lu4 Lu 0.25466 0.00000 0.25466 1.00000
  Si1 Si 0.64463 0.79608 0.84856 1.00000
  Si2 Si 0.35537 0.20392 0.15144 1.00000
  Si3 Si 0.94752 0.79608 0.15144 1.00000
  Si4 Si 0.05248 0.20392 0.84856 1.00000
  Si5 Si 0.07587 0.57587 0.50000 1.00000
  Si6 Si 0.92413 0.42413 0.50000 1.00000
  Si7 Si 0.57372 0.57372 0.00000 1.00000
  Si8 Si 0.42628 0.42628 1.00000 1.00000
  Ir1 Ir 0.39389 0.64456 0.74933 1.00000
  Ir2 Ir 0.60611 0.35544 0.25067 1.00000
  Ir3 Ir 0.89523 0.64456 0.25067 1.00000
  Ir4 Ir 0.10477 0.35544 0.74933 1.00000
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