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Ba3Sn5Rh6

Alexandria ALEX

Alex-ID: agm005706358 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ba3Sn5Rh6
Alex-ID
agm005706358
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
681.24
ų
Cell a
4.4443
Å
Cell b
11.5411
Å
Cell c
13.2817
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sn5Rh6
Ba
6.00 · 21.4%
Sn
10.00 · 35.7%
Rh
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.5163
eV/atom
Corrected total energy
-154.2395
eV
Raw total energy
-154.2395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
15.7675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

BaSn2Rh3 Ba(SnRh)2 Ba3(SnRh)4

Computed at

2023-06-30 15:18:29.060977

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: agm005706358).

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 agm005706358
data_agm005706358
_cell_length_a     4.44428
_cell_length_b     11.54111
_cell_length_c     13.28165
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       681.24215
_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 0.26204 0.64998 1.00000
  Ba2 Ba 0.50000 0.73796 0.14998 1.00000
  Ba3 Ba 0.50000 0.73796 0.85002 1.00000
  Ba4 Ba 0.00000 0.25313 0.00000 1.00000
  Ba5 Ba 0.50000 0.74687 0.50000 1.00000
  Ba6 Ba 0.00000 0.26204 0.35002 1.00000
  Sn1 Sn 0.00000 0.50221 0.86342 1.00000
  Sn2 Sn 0.00000 0.86055 0.67842 1.00000
  Sn3 Sn 0.00000 0.90761 0.00000 1.00000
  Sn4 Sn 0.50000 0.49779 0.63658 1.00000
  Sn5 Sn 0.50000 0.09239 0.50000 1.00000
  Sn6 Sn 0.00000 0.50221 0.13658 1.00000
  Sn7 Sn 0.50000 0.49779 0.36342 1.00000
  Sn8 Sn 0.00000 0.86055 0.32158 1.00000
  Sn9 Sn 0.50000 0.13945 0.82158 1.00000
  Sn10 Sn 0.50000 0.13945 0.17842 1.00000
  Rh1 Rh 0.00000 0.01414 0.82733 1.00000
  Rh2 Rh 0.50000 0.98586 0.67267 1.00000
  Rh3 Rh 0.50000 0.37996 0.81417 1.00000
  Rh4 Rh 0.50000 0.49245 0.00000 1.00000
  Rh5 Rh 0.00000 0.50755 0.50000 1.00000
  Rh6 Rh 0.00000 0.62004 0.68583 1.00000
  Rh7 Rh 0.00000 0.62004 0.31417 1.00000
  Rh8 Rh 0.50000 0.02779 0.00000 1.00000
  Rh9 Rh 0.00000 0.01414 0.17267 1.00000
  Rh10 Rh 0.50000 0.37996 0.18583 1.00000
  Rh11 Rh 0.00000 0.97221 0.50000 1.00000
  Rh12 Rh 0.50000 0.98586 0.32733 1.00000
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