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Ba2Sn3Ir2

Alexandria ALEX

Alex-ID: agm009872004 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Sn3Ir2
Alex-ID
agm009872004
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.96
ų
Cell a
6.5043
Å
Cell b
6.5043
Å
Cell c
8.1450
Å
α angle
61.10
°
β angle
61.10
°
γ angle
39.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sn3Ir2
Ba
2.00 · 28.6%
Sn
3.00 · 42.9%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-0.4358
eV/atom
Corrected total energy
-36.6264
eV
Raw total energy
-36.6264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Ba3(SnIr)4 BaSn2Ir BaSn

Computed at

2024-03-08 01:45:49.269670

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: agm009872004).

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 agm009872004
data_agm009872004
_cell_length_a     6.50429
_cell_length_b     6.50429
_cell_length_c     8.14497
_cell_angle_alpha  61.09614
_cell_angle_beta   61.09614
_cell_angle_gamma  39.73613
_cell_volume       188.95750
_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
  Ba1 Ba 0.85879 0.85879 0.27139 1.00000
  Ba2 Ba 0.14121 0.14121 0.72861 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.64579 0.64579 0.05748 1.00000
  Sn3 Sn 0.35421 0.35421 0.94252 1.00000
  Ir1 Ir 0.87506 0.87506 0.71211 1.00000
  Ir2 Ir 0.12494 0.12494 0.28789 1.00000
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