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Ba6Ag2RhI3

Alexandria ALEX

Alex-ID: agm033479767 · Space group: C2/m (#12)

Basic Information

Formula
Ba6Ag2RhI3
Alex-ID
agm033479767
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
513.11
ų
Cell a
11.4092
Å
Cell b
11.4092
Å
Cell c
10.4346
Å
α angle
69.76
°
β angle
69.76
°
γ angle
23.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Ag2RhI3
Ba
6.00 · 50.0%
Ag
2.00 · 16.7%
Rh
1.00 · 8.3%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.8037
eV/atom
Corrected total energy
-38.8847
eV
Raw total energy
-38.8847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
9.5724
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Ba4RhI4 BaAg Ba6Rh Ba3RhI2

Computed at

2024-08-24 23:44:27.910704

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: agm033479767).

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 agm033479767
data_agm033479767
_cell_length_a     11.40916
_cell_length_b     11.40916
_cell_length_c     10.43461
_cell_angle_alpha  69.76014
_cell_angle_beta   69.76014
_cell_angle_gamma  23.81954
_cell_volume       513.11435
_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 0.64717 0.64717 0.40511 1.00000
  Ba2 Ba 0.32837 0.32837 0.07108 1.00000
  Ba3 Ba 0.35283 0.35283 0.59489 1.00000
  Ba4 Ba 0.99510 0.99510 0.70784 1.00000
  Ba5 Ba 0.00490 0.00490 0.29216 1.00000
  Ba6 Ba 0.67163 0.67163 0.92892 1.00000
  Ag1 Ag 0.16907 0.16907 0.15855 1.00000
  Ag2 Ag 0.83093 0.83093 0.84145 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.16778 0.16778 0.66038 1.00000
  I3 I 0.83222 0.83222 0.33962 1.00000
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