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Ba8Ir2S

Alexandria ALEX

Alex-ID: agm005999004 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba8Ir2S
Alex-ID
agm005999004
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
566.59
ų
Cell a
7.7154
Å
Cell b
9.2094
Å
Cell c
9.2088
Å
α angle
120.01
°
β angle
90.03
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Ir2S
Ba
8.00 · 72.7%
Ir
2.00 · 18.2%
S
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2516
eV/atom
Formation energy
-0.3189
eV/atom
Corrected total energy
-40.7391
eV
Raw total energy
-40.0757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1350
eV
DOS at Fermi level
6.5157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_392_spg164

Decomposition

Ba6Ir BaIr BaS

Computed at

2023-10-01 05:05:10

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: agm005999004).

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 agm005999004
data_agm005999004
_cell_length_a     7.71542
_cell_length_b     9.20938
_cell_length_c     9.20881
_cell_angle_alpha  120.01197
_cell_angle_beta   90.02546
_cell_angle_gamma  89.98528
_cell_volume       566.59336
_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 0.28475 0.66672 0.33319 1.00000
  Ba2 Ba 0.71525 0.33328 0.66678 1.00000
  Ba3 Ba 0.76282 0.83460 0.16546 1.00000
  Ba4 Ba 0.23741 0.16548 0.33077 1.00000
  Ba5 Ba 0.23731 0.66919 0.83441 1.00000
  Ba6 Ba 0.23718 0.16540 0.83453 1.00000
  Ba7 Ba 0.76260 0.83452 0.66922 1.00000
  Ba8 Ba 0.76269 0.33081 0.16559 1.00000
  Ir1 Ir 0.08633 0.33333 0.66654 1.00000
  Ir2 Ir 0.91367 0.66667 0.33341 1.00000
  S1 S 0.00000 0.00000 0.99999 1.00000
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