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Ba3Sn7Rh2

Alexandria ALEX

Alex-ID: agm024952797 · Space group: R-3m (#166)

Basic Information

Formula
Ba3Sn7Rh2
Alex-ID
agm024952797
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
338.07
ų
Cell a
6.5316
Å
Cell b
6.5316
Å
Cell c
9.9140
Å
α angle
70.61
°
β angle
109.39
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sn7Rh2
Ba
3.00 · 25.0%
Sn
7.00 · 58.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-0.5061
eV/atom
Corrected total energy
-54.5643
eV
Raw total energy
-54.5643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
6.5939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

BaSn3Rh BaSn

Computed at

2025-05-17 10:20:24

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: agm024952797).

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 agm024952797
data_agm024952797
_cell_length_a     6.53162
_cell_length_b     6.53162
_cell_length_c     9.91401
_cell_angle_alpha  70.60593
_cell_angle_beta   109.39407
_cell_angle_gamma  120.07040
_cell_volume       338.07230
_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 0.85666 0.14334 0.06926 1.00000
  Ba3 Ba 0.14334 0.85666 0.93074 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.42204 0.05992 0.28485 1.00000
  Sn3 Sn 0.94008 0.57796 0.28485 1.00000
  Sn4 Sn 0.42130 0.57870 0.28324 1.00000
  Sn5 Sn 0.57796 0.94008 0.71515 1.00000
  Sn6 Sn 0.57870 0.42130 0.71676 1.00000
  Sn7 Sn 0.05992 0.42204 0.71515 1.00000
  Rh1 Rh 0.66025 0.33975 0.48342 1.00000
  Rh2 Rh 0.33975 0.66025 0.51658 1.00000
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