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Ba6P2IrBr3

Alexandria ALEX

Alex-ID: agm004627240 · Space group: C2/m (#12)

Basic Information

Formula
Ba6P2IrBr3
Alex-ID
agm004627240
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
450.05
ų
Cell a
8.0442
Å
Cell b
8.0442
Å
Cell c
8.4674
Å
α angle
99.11
°
β angle
99.11
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6P2IrBr3
Ba
6.00 · 50.0%
P
2.00 · 16.7%
Ir
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-1.3577
eV/atom
Corrected total energy
-52.5280
eV
Raw total energy
-52.5280
eV

Electronic Structure

Indirect band gap
1.6673
eV
Direct band gap
1.6995
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ba2PBr Ba2Ir2Br Ba6Ir BaBr2

Computed at

2022-06-28 16:53:48.247526

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: agm004627240).

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 agm004627240
data_agm004627240
_cell_length_a     8.04415
_cell_length_b     8.04415
_cell_length_c     8.46738
_cell_angle_alpha  99.10905
_cell_angle_beta   99.10905
_cell_angle_gamma  120.00719
_cell_volume       450.05292
_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 0.93025 0.60600 0.79082 1.00000
  Ba2 Ba 0.74555 0.74555 0.20882 1.00000
  Ba3 Ba 0.06975 0.39400 0.20918 1.00000
  Ba4 Ba 0.60600 0.93025 0.79082 1.00000
  Ba5 Ba 0.25445 0.25445 0.79118 1.00000
  Ba6 Ba 0.39400 0.06975 0.20918 1.00000
  P1 P 0.33335 0.66665 0.00000 1.00000
  P2 P 0.66665 0.33335 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.16749 0.83251 0.50000 1.00000
  Br2 Br 0.83251 0.16749 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
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