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Ba3Si2Rh7

Alexandria ALEX

Alex-ID: agm024962529 · Space group: R-3m (#166)

Basic Information

Formula
Ba3Si2Rh7
Alex-ID
agm024962529
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
235.05
ų
Cell a
5.8032
Å
Cell b
5.8032
Å
Cell c
8.7346
Å
α angle
70.46
°
β angle
109.54
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Si2Rh7
Ba
3.00 · 25.0%
Si
2.00 · 16.7%
Rh
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5013
eV/atom
Corrected total energy
-74.0899
eV
Raw total energy
-74.0899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ba3Si2Rh7

Computed at

2025-05-17 12:45:21

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: agm024962529).

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 agm024962529
data_agm024962529
_cell_length_a     5.80319
_cell_length_b     5.80319
_cell_length_c     8.73463
_cell_angle_alpha  70.45695
_cell_angle_beta   109.54305
_cell_angle_gamma  119.96625
_cell_volume       235.04840
_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 0.50000 1.00000
  Ba2 Ba 0.14231 0.85769 0.92651 1.00000
  Ba3 Ba 0.85769 0.14231 0.07349 1.00000
  Si1 Si 0.33159 0.66841 0.49408 1.00000
  Si2 Si 0.66841 0.33159 0.50592 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.08256 0.43454 0.71300 1.00000
  Rh3 Rh 0.56546 0.91744 0.71300 1.00000
  Rh4 Rh 0.56616 0.43384 0.71357 1.00000
  Rh5 Rh 0.91744 0.56546 0.28700 1.00000
  Rh6 Rh 0.43384 0.56616 0.28643 1.00000
  Rh7 Rh 0.43454 0.08256 0.28700 1.00000
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