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HEAS Data Platform · Materials Science Database

Ba6InIr

Alexandria ALEX

Alex-ID: agm005803241 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba6InIr
Alex-ID
agm005803241
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
926.65
ų
Cell a
11.2106
Å
Cell b
11.2106
Å
Cell c
10.1217
Å
α angle
110.09
°
β angle
108.36
°
γ angle
113.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6InIr
Ba
12.00 · 75.0%
In
2.00 · 12.5%
Ir
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1693
eV/atom
Formation energy
-0.0445
eV/atom
Corrected total energy
-47.0456
eV
Raw total energy
-47.0456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
19.7063
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC6_670_spg12

Decomposition

BaIn Ba6Ir BaIr

Computed at

2023-07-24 23:03:39.373664

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: agm005803241).

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 agm005803241
data_agm005803241
_cell_length_a     11.21064
_cell_length_b     11.21064
_cell_length_c     10.12175
_cell_angle_alpha  110.08792
_cell_angle_beta   108.35888
_cell_angle_gamma  113.92396
_cell_volume       926.65191
_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 0.16070 0.69965 0.86035 1.00000
  Ba2 Ba 0.83930 0.30035 0.13965 1.00000
  Ba3 Ba 0.77670 0.64465 0.42135 1.00000
  Ba4 Ba 0.22330 0.35535 0.57865 1.00000
  Ba5 Ba 0.85698 0.19578 0.68771 1.00000
  Ba6 Ba 0.14302 0.80422 0.31229 1.00000
  Ba7 Ba 0.49193 0.83073 0.68771 1.00000
  Ba8 Ba 0.50807 0.16927 0.31229 1.00000
  Ba9 Ba 0.65302 0.86756 0.14523 1.00000
  Ba10 Ba 0.34698 0.13244 0.85477 1.00000
  Ba11 Ba 0.72233 0.50780 0.85477 1.00000
  Ba12 Ba 0.27767 0.49220 0.14523 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
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