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LaSn2Ir

Alexandria ALEX

Alex-ID: agm005691252 · Space group: Immm (#71)

Basic Information

Formula
LaSn2Ir
Alex-ID
agm005691252
Elements
3
Sites
16
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
396.27
ų
Cell a
4.6761
Å
Cell b
9.7387
Å
Cell c
10.2421
Å
α angle
118.39
°
β angle
103.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSn2Ir
La
4.00 · 25.0%
Sn
8.00 · 50.0%
Ir
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7107
eV/atom
Corrected total energy
-98.5472
eV
Raw total energy
-98.5472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
9.0858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_201_spg71

Decomposition

LaSn2Ir

Computed at

2023-07-13 13:38:54.332657

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: agm005691252).

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 agm005691252
data_agm005691252
_cell_length_a     4.67608
_cell_length_b     9.73869
_cell_length_c     10.24207
_cell_angle_alpha  118.38701
_cell_angle_beta   103.19577
_cell_angle_gamma  90.00000
_cell_volume       396.27462
_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
  La1 La 0.70813 0.70813 0.41625 1.00000
  La2 La 0.50000 0.26468 1.00000 1.00000
  La3 La 0.50000 0.73532 0.00000 1.00000
  La4 La 0.29187 0.29187 0.58375 1.00000
  Sn1 Sn 0.91940 0.41940 0.83880 1.00000
  Sn2 Sn 0.69902 0.35882 0.39804 1.00000
  Sn3 Sn 0.69902 0.03922 0.39804 1.00000
  Sn4 Sn 0.30098 0.64118 0.60196 1.00000
  Sn5 Sn 0.08360 0.08360 0.16720 1.00000
  Sn6 Sn 0.08060 0.58060 0.16120 1.00000
  Sn7 Sn 0.91640 0.91640 0.83280 1.00000
  Sn8 Sn 0.30098 0.96078 0.60196 1.00000
  Ir1 Ir 0.85393 0.60246 0.70785 1.00000
  Ir2 Ir 0.14607 0.39754 0.29215 1.00000
  Ir3 Ir 0.14607 0.89461 0.29215 1.00000
  Ir4 Ir 0.85393 0.10539 0.70785 1.00000
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