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Ba2Sn4Rh3

Alexandria ALEX

Alex-ID: agm003342385 · Space group: Fmmm (#69)

Basic Information

Formula
Ba2Sn4Rh3
Alex-ID
agm003342385
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
227.62
ų
Cell a
6.1827
Å
Cell b
6.1827
Å
Cell c
7.5940
Å
α angle
101.32
°
β angle
101.32
°
γ angle
121.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sn4Rh3
Ba
2.00 · 22.2%
Sn
4.00 · 44.4%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
-0.5049
eV/atom
Corrected total energy
-46.4551
eV
Raw total energy
-46.4551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_280_spg69

Decomposition

Ba(SnRh)2 BaSn2Rh

Computed at

2022-01-30 02:01:38.993466

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: agm003342385).

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 agm003342385
data_agm003342385
_cell_length_a     6.18269
_cell_length_b     6.18269
_cell_length_c     7.59399
_cell_angle_alpha  101.31698
_cell_angle_beta   101.31698
_cell_angle_gamma  121.19402
_cell_volume       227.61620
_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 0.62571 0.62571 0.25142 1.00000
  Ba2 Ba 0.37429 0.37429 0.74858 1.00000
  Sn1 Sn 0.02453 0.68152 0.70605 1.00000
  Sn2 Sn 0.68152 0.02453 0.70605 1.00000
  Sn3 Sn 0.97547 0.31848 0.29395 1.00000
  Sn4 Sn 0.31848 0.97547 0.29395 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
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