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Ba6Pd3I2Br

Alexandria ALEX

Alex-ID: agm035233282 · Space group: C2/m (#12)

Basic Information

Formula
Ba6Pd3I2Br
Alex-ID
agm035233282
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
484.27
ų
Cell a
11.1899
Å
Cell b
11.1899
Å
Cell c
10.1687
Å
α angle
70.01
°
β angle
70.01
°
γ angle
23.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Pd3I2Br
Ba
6.00 · 50.0%
Pd
3.00 · 25.0%
I
2.00 · 16.7%
Br
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-1.0295
eV/atom
Corrected total energy
-44.2423
eV
Raw total energy
-44.2423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Ba2PdI Ba4Pd2I Ba2Pd2I BaBr2

Computed at

2024-11-14 05:31:02.716636

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: agm035233282).

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 agm035233282
data_agm035233282
_cell_length_a     11.18993
_cell_length_b     11.18993
_cell_length_c     10.16868
_cell_angle_alpha  70.00908
_cell_angle_beta   70.00908
_cell_angle_gamma  23.94937
_cell_volume       484.26572
_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 0.32532 0.32532 0.55756 1.00000
  Ba2 Ba 0.65534 0.65534 0.88960 1.00000
  Ba3 Ba 0.67468 0.67468 0.44244 1.00000
  Ba4 Ba 0.99064 0.99064 0.23131 1.00000
  Ba5 Ba 0.00936 0.00936 0.76869 1.00000
  Ba6 Ba 0.34466 0.34466 0.11040 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.83320 0.83320 0.33549 1.00000
  Pd3 Pd 0.16680 0.16680 0.66451 1.00000
  I1 I 0.83276 0.83276 0.83470 1.00000
  I2 I 0.16724 0.16724 0.16530 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
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