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Ba2Si7Rh12

Alexandria ALEX

Alex-ID: agm005661981 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ba2Si7Rh12
Alex-ID
agm005661981
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
333.88
ų
Cell a
3.9081
Å
Cell b
9.9323
Å
Cell c
9.9322
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Si7Rh12
Ba
2.00 · 9.5%
Si
7.00 · 33.3%
Rh
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.7462
eV/atom
Corrected total energy
-145.6947
eV
Raw total energy
-145.6947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
9.9408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

Si2Rh3 BaSi2Rh3 Ba(SiRh2)6

Computed at

2023-06-21 09:19:55.958124

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: agm005661981).

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 agm005661981
data_agm005661981
_cell_length_a     3.90806
_cell_length_b     9.93225
_cell_length_c     9.93225
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.87726
_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 0.50000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.66667 0.33333 1.00000
  Si1 Si 0.00000 0.33333 0.66667 1.00000
  Si2 Si 0.00000 0.04517 0.76680 1.00000
  Si3 Si 0.00000 0.72164 0.95483 1.00000
  Si4 Si 0.00000 0.23319 0.27836 1.00000
  Si5 Si 0.50000 0.62774 0.57562 1.00000
  Si6 Si 0.50000 0.94788 0.37226 1.00000
  Si7 Si 0.50000 0.42438 0.05212 1.00000
  Rh1 Rh 0.50000 0.89784 0.61432 1.00000
  Rh2 Rh 0.50000 0.71648 0.10216 1.00000
  Rh3 Rh 0.50000 0.38568 0.28351 1.00000
  Rh4 Rh 0.50000 0.22884 0.78645 1.00000
  Rh5 Rh 0.50000 0.55761 0.77116 1.00000
  Rh6 Rh 0.50000 0.21355 0.44239 1.00000
  Rh7 Rh 0.00000 0.06330 0.54177 1.00000
  Rh8 Rh 0.00000 0.47848 0.93670 1.00000
  Rh9 Rh 0.00000 0.45822 0.52152 1.00000
  Rh10 Rh 0.00000 0.77173 0.73106 1.00000
  Rh11 Rh 0.00000 0.95933 0.22827 1.00000
  Rh12 Rh 0.00000 0.26894 0.04067 1.00000
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