Navigation

HEAS Data Platform · Materials Science Database

Y(Sn2Ir)2

Alexandria ALEX

Alex-ID: agm044384259 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Y(Sn2Ir)2
Alex-ID
agm044384259
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
600.85
ų
Cell a
4.4356
Å
Cell b
7.3556
Å
Cell c
18.4159
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(Sn2Ir)2
Y
4.00 · 14.3%
Sn
16.00 · 57.1%
Ir
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.5062
eV/atom
Corrected total energy
-174.9598
eV
Raw total energy
-174.9598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_297_spg62

Decomposition

Y2Sn5Ir3 Y3Sn13Ir4 Sn2Ir

Computed at

2024-10-02 14:18:04.111308

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: agm044384259).

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 agm044384259
data_agm044384259
_cell_length_a     4.43559
_cell_length_b     7.35561
_cell_length_c     18.41590
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       600.84571
_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
  Y1 Y 0.75000 0.98659 0.64338 1.00000
  Y2 Y 0.25000 0.01341 0.35662 1.00000
  Y3 Y 0.25000 0.48659 0.85662 1.00000
  Y4 Y 0.75000 0.51341 0.14338 1.00000
  Sn1 Sn 0.25000 0.26619 0.69289 1.00000
  Sn2 Sn 0.75000 0.73381 0.30711 1.00000
  Sn3 Sn 0.75000 0.76619 0.80711 1.00000
  Sn4 Sn 0.25000 0.23381 0.19289 1.00000
  Sn5 Sn 0.25000 0.69039 0.68220 1.00000
  Sn6 Sn 0.75000 0.30961 0.31780 1.00000
  Sn7 Sn 0.75000 0.19039 0.81780 1.00000
  Sn8 Sn 0.25000 0.80961 0.18220 1.00000
  Sn9 Sn 0.25000 0.12889 0.53421 1.00000
  Sn10 Sn 0.75000 0.87111 0.46579 1.00000
  Sn11 Sn 0.75000 0.62889 0.96579 1.00000
  Sn12 Sn 0.25000 0.37111 0.03421 1.00000
  Sn13 Sn 0.25000 0.47861 0.43314 1.00000
  Sn14 Sn 0.75000 0.52139 0.56686 1.00000
  Sn15 Sn 0.75000 0.97861 0.06686 1.00000
  Sn16 Sn 0.25000 0.02139 0.93314 1.00000
  Ir1 Ir 0.25000 0.75065 0.53556 1.00000
  Ir2 Ir 0.75000 0.24935 0.46444 1.00000
  Ir3 Ir 0.75000 0.25065 0.96444 1.00000
  Ir4 Ir 0.25000 0.74935 0.03556 1.00000
  Ir5 Ir 0.25000 0.97351 0.78436 1.00000
  Ir6 Ir 0.75000 0.02649 0.21564 1.00000
  Ir7 Ir 0.75000 0.47351 0.71564 1.00000
  Ir8 Ir 0.25000 0.52649 0.28436 1.00000
Get direct link