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BaSi7Ir3

Alexandria ALEX

Alex-ID: agm005989179 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
BaSi7Ir3
Alex-ID
agm005989179
Elements
3
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
361.31
ų
Cell a
7.7925
Å
Cell b
7.7925
Å
Cell c
8.2125
Å
α angle
61.68
°
β angle
61.68
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSi7Ir3
Ba
2.00 · 9.1%
Si
14.00 · 63.6%
Ir
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-0.4668
eV/atom
Corrected total energy
-143.2029
eV
Raw total energy
-143.2028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_46_spg167

Decomposition

BaSi2 Si5Ir3

Computed at

2023-08-13 23:58:33.876018

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: agm005989179).

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 agm005989179
data_agm005989179
_cell_length_a     7.79247
_cell_length_b     7.79247
_cell_length_c     8.21254
_cell_angle_alpha  61.67807
_cell_angle_beta   61.67807
_cell_angle_gamma  60.00000
_cell_volume       361.30532
_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 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.67390 0.06061 0.41520 1.00000
  Si2 Si 0.06061 0.85029 0.41520 1.00000
  Si3 Si 0.85029 0.67390 0.41520 1.00000
  Si4 Si 0.82610 0.64971 0.08480 1.00000
  Si5 Si 0.43939 0.82610 0.08480 1.00000
  Si6 Si 0.64971 0.43939 0.08480 1.00000
  Si7 Si 0.32610 0.93939 0.58480 1.00000
  Si8 Si 0.93939 0.14971 0.58480 1.00000
  Si9 Si 0.14971 0.32610 0.58480 1.00000
  Si10 Si 0.17390 0.35029 0.91520 1.00000
  Si11 Si 0.56061 0.17390 0.91520 1.00000
  Si12 Si 0.35029 0.56061 0.91520 1.00000
  Si13 Si 0.75000 0.75000 0.75000 1.00000
  Si14 Si 0.25000 0.25000 0.25000 1.00000
  Ir1 Ir 0.43509 0.06491 0.75000 1.00000
  Ir2 Ir 0.06491 0.75000 0.75000 1.00000
  Ir3 Ir 0.75000 0.43509 0.75000 1.00000
  Ir4 Ir 0.56491 0.93509 0.25000 1.00000
  Ir5 Ir 0.93509 0.25000 0.25000 1.00000
  Ir6 Ir 0.25000 0.56491 0.25000 1.00000
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