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Lu(Sn3Ir2)2

Alexandria ALEX

Alex-ID: agm002243333 · Space group: I-42m (#121)

Basic Information

Formula
Lu(Sn3Ir2)2
Alex-ID
agm002243333
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
239.58
ų
Cell a
6.9985
Å
Cell b
6.9985
Å
Cell c
6.9582
Å
α angle
120.19
°
β angle
120.19
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu(Sn3Ir2)2
Ir
4.00 · 36.4%
Lu
1.00 · 9.1%
Sn
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-0.3928
eV/atom
Corrected total energy
-68.3030
eV
Raw total energy
-68.3030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

LuSnIr LuIr2 Sn2Ir

Computed at

2018-07-16 08:31:19

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: agm002243333).

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 agm002243333
data_agm002243333
_cell_length_a     6.99852
_cell_length_b     6.99852
_cell_length_c     6.95825
_cell_angle_alpha  120.18909
_cell_angle_beta   120.18909
_cell_angle_gamma  90.01213
_cell_volume       239.57888
_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
  Ir1 Ir 0.61473 0.23497 0.84975 1.00000
  Ir2 Ir 0.38522 0.38522 0.15030 1.00000
  Ir3 Ir 0.23497 0.61473 0.84975 1.00000
  Ir4 Ir 0.76474 0.76474 0.15011 1.00000
  Lu1 Lu 0.00024 0.00024 0.00003 1.00000
  Sn1 Sn 0.54510 0.86536 0.41037 1.00000
  Sn2 Sn 0.86536 0.54510 0.41037 1.00000
  Sn3 Sn 0.13462 0.13462 0.58949 1.00000
  Sn4 Sn 0.50002 0.99999 0.00001 1.00000
  Sn5 Sn 0.45486 0.45486 0.58973 1.00000
  Sn6 Sn 0.99999 0.50002 0.00001 1.00000
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