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Sn3BIr3

Alexandria ALEX

Alex-ID: agm005890586 · Space group: C2/m (#12)

Basic Information

Formula
Sn3BIr3
Alex-ID
agm005890586
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.40
ų
Cell a
6.8931
Å
Cell b
6.8931
Å
Cell c
6.5536
Å
α angle
99.38
°
β angle
99.38
°
γ angle
117.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn3BIr3
Sn
6.00 · 42.9%
B
2.00 · 14.3%
Ir
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1663
eV/atom
Formation energy
-0.1132
eV/atom
Corrected total energy
-92.1229
eV
Raw total energy
-92.1229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
6.4430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_314_spg12

Decomposition

Sn5(BIr3)2 Sn2Ir B

Computed at

2023-08-04 17:15:00.569669

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: agm005890586).

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 agm005890586
data_agm005890586
_cell_length_a     6.89306
_cell_length_b     6.89307
_cell_length_c     6.55364
_cell_angle_alpha  99.38112
_cell_angle_beta   99.38111
_cell_angle_gamma  117.43536
_cell_volume       262.40001
_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
  Sn1 Sn 0.64644 0.64644 0.34246 1.00000
  Sn2 Sn 0.20206 0.79794 0.50000 1.00000
  Sn3 Sn 0.79794 0.20206 0.50000 1.00000
  Sn4 Sn 0.25735 0.74265 1.00000 1.00000
  Sn5 Sn 0.74265 0.25735 0.00000 1.00000
  Sn6 Sn 0.35356 0.35356 0.65754 1.00000
  B1 B 0.85693 0.85693 0.96438 1.00000
  B2 B 0.14307 0.14307 0.03562 1.00000
  Ir1 Ir 0.99631 0.99631 0.28568 1.00000
  Ir2 Ir 0.80482 0.56298 0.74638 1.00000
  Ir3 Ir 0.56298 0.80482 0.74638 1.00000
  Ir4 Ir 0.19518 0.43702 0.25362 1.00000
  Ir5 Ir 0.43702 0.19518 0.25362 1.00000
  Ir6 Ir 0.00369 0.00369 0.71432 1.00000
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