Navigation

HEAS Data Platform · Materials Science Database

Ba6Ag2Rh

Alexandria ALEX

Alex-ID: agm097656947 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba6Ag2Rh
Alex-ID
agm097656947
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
422.56
ų
Cell a
5.9112
Å
Cell b
5.9112
Å
Cell c
12.0931
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Ag2Rh
Ba
6.00 · 66.7%
Ag
2.00 · 22.2%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1798
eV/atom
Formation energy
-0.0361
eV/atom
Corrected total energy
-24.9155
eV
Raw total energy
-24.9155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5627
Total magnetisation
0.1072
μB

Additional Information

Prototype ID

AB2C6_6230_spg6

Decomposition

Ba6Ag2Rh

Computed at

2025-04-07 05:31:21

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: agm097656947).

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 agm097656947
data_agm097656947
_cell_length_a     5.91119
_cell_length_b     5.91119
_cell_length_c     12.09306
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       422.55753
_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 0.00000 0.00000 0.74959 1.00000
  Ba2 Ba 0.00000 0.00000 0.25041 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ba4 Ba 0.50000 0.00000 0.50000 1.00000
  Ba5 Ba 0.00000 0.50000 0.00000 1.00000
  Ba6 Ba 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.69420 1.00000
  Ag2 Ag 0.50000 0.50000 0.30580 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
Get direct link