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Ba6Hf2Ir(BrO6)2

Alexandria ALEX

Alex-ID: agm010796030 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ba6Hf2Ir(BrO6)2
Alex-ID
agm010796030
Elements
5
Sites
23
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
500.81
ų
Cell a
6.1116
Å
Cell b
6.1116
Å
Cell c
15.4820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Hf2Ir(BrO6)2
Ba
6.00 · 26.1%
Hf
2.00 · 8.7%
Ir
1.00 · 4.3%
Br
2.00 · 8.7%
O
12.00 · 52.2%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-2.9123
eV/atom
Corrected total energy
-170.1304
eV
Raw total energy
-161.7029
eV

Electronic Structure

Indirect band gap
0.3914
eV
Direct band gap
0.4419
eV
DOS at Fermi level
0.5379
Total magnetisation
3.0212
μB

Additional Information

Prototype ID

AB2C2D6E12_2_spg164

Decomposition

Ba5(IrO4)3 Ba4Br6O Ba11(IrO6)4 BaHfO3 Ba2Br2O

Computed at

2024-05-30 16:14:37.117151

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: agm010796030).

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 agm010796030
data_agm010796030
_cell_length_a     6.11165
_cell_length_b     6.11165
_cell_length_c     15.48200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       500.81122
_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 0.33333 0.66667 0.35661 1.00000
  Ba2 Ba 0.33333 0.66667 0.79227 1.00000
  Ba3 Ba 0.66667 0.33333 0.64339 1.00000
  Ba4 Ba 0.66667 0.33333 0.91043 1.00000
  Ba5 Ba 0.33333 0.66667 0.08957 1.00000
  Ba6 Ba 0.66667 0.33333 0.20773 1.00000
  Hf1 Hf 0.00000 0.00000 0.81304 1.00000
  Hf2 Hf 0.00000 0.00000 0.18696 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.66667 0.33333 0.41856 1.00000
  Br2 Br 0.33333 0.66667 0.58144 1.00000
  O1 O 0.14819 0.29638 0.92323 1.00000
  O2 O 0.33954 0.16977 0.76443 1.00000
  O3 O 0.16977 0.33954 0.23557 1.00000
  O4 O 0.83023 0.66046 0.76443 1.00000
  O5 O 0.83023 0.16977 0.76443 1.00000
  O6 O 0.85181 0.70362 0.07677 1.00000
  O7 O 0.16977 0.83023 0.23557 1.00000
  O8 O 0.29638 0.14819 0.07677 1.00000
  O9 O 0.85181 0.14819 0.07677 1.00000
  O10 O 0.70362 0.85181 0.92323 1.00000
  O11 O 0.66046 0.83023 0.23557 1.00000
  O12 O 0.14819 0.85181 0.92323 1.00000
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