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Ba6Sn2Rh

Alexandria ALEX

Alex-ID: agm005777830 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba6Sn2Rh
Alex-ID
agm005777830
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
829.44
ų
Cell a
8.0431
Å
Cell b
8.9269
Å
Cell c
11.5526
Å
α angle
90.00
°
β angle
90.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Sn2Rh
Ba
12.00 · 66.7%
Sn
4.00 · 22.2%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0401
eV/atom
Formation energy
-0.4250
eV/atom
Corrected total energy
-61.4375
eV
Raw total energy
-61.4375
eV

Electronic Structure

Indirect band gap
0.0034
eV
Direct band gap
0.0034
eV
DOS at Fermi level
4.5636
Total magnetisation
1.9482
μB

Additional Information

Prototype ID

AB2C6_1743_spg14

Decomposition

Ba3Rh Ba2SnRh2 Ba2Sn

Computed at

2023-07-09 10:47:02.289983

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: agm005777830).

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 agm005777830
data_agm005777830
_cell_length_a     8.04310
_cell_length_b     8.92686
_cell_length_c     11.55256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.48082
_cell_angle_gamma  90.00000
_cell_volume       829.44050
_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 0.89597 0.03070 0.24983 1.00000
  Ba2 Ba 0.68851 0.82625 0.55403 1.00000
  Ba3 Ba 0.67288 0.80316 0.94406 1.00000
  Ba4 Ba 0.82712 0.30316 0.55594 1.00000
  Ba5 Ba 0.81149 0.32625 0.94597 1.00000
  Ba6 Ba 0.60403 0.53070 0.25017 1.00000
  Ba7 Ba 0.10403 0.96930 0.75017 1.00000
  Ba8 Ba 0.31149 0.17375 0.44597 1.00000
  Ba9 Ba 0.32712 0.19684 0.05594 1.00000
  Ba10 Ba 0.17288 0.69684 0.44406 1.00000
  Ba11 Ba 0.18851 0.67375 0.05403 1.00000
  Ba12 Ba 0.39597 0.46930 0.74983 1.00000
  Sn1 Sn 0.97295 0.59090 0.74827 1.00000
  Sn2 Sn 0.52705 0.09090 0.75173 1.00000
  Sn3 Sn 0.47295 0.90910 0.24827 1.00000
  Sn4 Sn 0.02705 0.40910 0.25173 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
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