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Ba6LiNb2Ir(ClO6)2

Alexandria ALEX

Alex-ID: agm005286284 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba6LiNb2Ir(ClO6)2
Alex-ID
agm005286284
Elements
6
Sites
24
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
485.08
ų
Cell a
6.1260
Å
Cell b
6.1260
Å
Cell c
15.2258
Å
α angle
85.32
°
β angle
85.32
°
γ angle
58.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6LiNb2Ir(ClO6)2
Ba
6.00 · 25.0%
Li
1.00 · 4.2%
Nb
2.00 · 8.3%
Ir
1.00 · 4.2%
Cl
2.00 · 8.3%
O
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-2.8467
eV/atom
Corrected total energy
-172.7772
eV
Raw total energy
-164.3497
eV

Electronic Structure

Indirect band gap
1.6739
eV
Direct band gap
1.7341
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D2E6F12_7_spg12

Decomposition

Li8Nb2O9 Ba4Cl6O Ba5Nb3ClO12 Ba3LiIrO6 Li2O Ir

Computed at

2023-05-09 20:18:01.457322

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: agm005286284).

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 agm005286284
data_agm005286284
_cell_length_a     6.12603
_cell_length_b     6.12603
_cell_length_c     15.22576
_cell_angle_alpha  85.32235
_cell_angle_beta   85.32235
_cell_angle_gamma  58.50235
_cell_volume       485.07541
_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 0.67951 0.67951 0.36319 1.00000
  Ba2 Ba 0.64155 0.64155 0.78254 1.00000
  Ba3 Ba 0.32049 0.32049 0.63681 1.00000
  Ba4 Ba 0.27998 0.27998 0.90088 1.00000
  Ba5 Ba 0.72002 0.72002 0.09912 1.00000
  Ba6 Ba 0.35845 0.35845 0.21746 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.96504 0.96504 0.81908 1.00000
  Nb2 Nb 0.03496 0.03496 0.18092 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.34665 0.34665 0.42450 1.00000
  Cl2 Cl 0.65335 0.65335 0.57550 1.00000
  O1 O 0.79107 0.29482 0.90834 1.00000
  O2 O 0.64489 0.11854 0.76085 1.00000
  O3 O 0.88146 0.35511 0.23915 1.00000
  O4 O 0.11854 0.64489 0.76085 1.00000
  O5 O 0.13058 0.13058 0.75507 1.00000
  O6 O 0.20893 0.70518 0.09166 1.00000
  O7 O 0.86942 0.86942 0.24493 1.00000
  O8 O 0.70518 0.20893 0.09166 1.00000
  O9 O 0.16367 0.16367 0.06857 1.00000
  O10 O 0.29482 0.79107 0.90834 1.00000
  O11 O 0.35511 0.88146 0.23915 1.00000
  O12 O 0.83633 0.83633 0.93143 1.00000
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