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Ba6Rh2AuI3

Alexandria ALEX

Alex-ID: agm030292085 · Space group: C2/m (#12)

Basic Information

Formula
Ba6Rh2AuI3
Alex-ID
agm030292085
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
488.63
ų
Cell a
11.1866
Å
Cell b
11.1866
Å
Cell c
10.2255
Å
α angle
70.28
°
β angle
109.72
°
γ angle
155.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Rh2AuI3
Ba
6.00 · 50.0%
Rh
2.00 · 16.7%
Au
1.00 · 8.3%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.8926
eV/atom
Corrected total energy
-44.8778
eV
Raw total energy
-44.8778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0729
eV
DOS at Fermi level
6.9829
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ba6RhAu2I3 Ba3RhI2 Ba6RhAu2 Ba2Rh2I

Computed at

2025-01-25 02:29:24

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: agm030292085).

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 agm030292085
data_agm030292085
_cell_length_a     11.18657
_cell_length_b     11.18657
_cell_length_c     10.22546
_cell_angle_alpha  70.28160
_cell_angle_beta   109.71840
_cell_angle_gamma  155.99431
_cell_volume       488.62861
_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 0.33715 0.66285 0.37926 1.00000
  Ba2 Ba 0.67868 0.32132 0.05153 1.00000
  Ba3 Ba 0.66285 0.33715 0.62074 1.00000
  Ba4 Ba 0.01820 0.98180 0.74226 1.00000
  Ba5 Ba 0.98180 0.01820 0.25774 1.00000
  Ba6 Ba 0.32132 0.67868 0.94847 1.00000
  Rh1 Rh 0.83663 0.16337 0.17159 1.00000
  Rh2 Rh 0.16337 0.83663 0.82841 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.83517 0.16483 0.66989 1.00000
  I3 I 0.16483 0.83517 0.33011 1.00000
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