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Sr2Sn3Rh4

Alexandria ALEX

Alex-ID: agm003334852 · Space group: Cmce (#64)

Basic Information

Formula
Sr2Sn3Rh4
Alex-ID
agm003334852
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
380.74
ų
Cell a
6.1892
Å
Cell b
7.5863
Å
Cell c
8.6793
Å
α angle
90.00
°
β angle
110.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Sn3Rh4
Sr
4.00 · 22.2%
Sn
6.00 · 33.3%
Rh
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.5709
eV/atom
Corrected total energy
-99.8633
eV
Raw total energy
-99.8633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
8.4283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Sr3(SnRh)4 SrSn2Rh3 Sr2SnRh2

Computed at

2022-01-30 05:10:36.138883

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: agm003334852).

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 agm003334852
data_agm003334852
_cell_length_a     6.18922
_cell_length_b     7.58627
_cell_length_c     8.67930
_cell_angle_alpha  90.00000
_cell_angle_beta   110.88852
_cell_angle_gamma  90.00000
_cell_volume       380.73616
_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
  Sr1 Sr 0.10183 0.58362 0.20366 1.00000
  Sr2 Sr 0.89817 0.41638 0.79634 1.00000
  Sr3 Sr 0.39817 0.08362 0.79634 1.00000
  Sr4 Sr 0.60183 0.91638 0.20366 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.51785 0.75000 0.53570 1.00000
  Sn4 Sn 0.98215 0.25000 0.46430 1.00000
  Sn5 Sn 0.48215 0.25000 0.46430 1.00000
  Sn6 Sn 0.01785 0.75000 0.53570 1.00000
  Rh1 Rh 0.68114 0.75000 0.86229 1.00000
  Rh2 Rh 0.81886 0.25000 0.13771 1.00000
  Rh3 Rh 0.31886 0.25000 0.13771 1.00000
  Rh4 Rh 0.18114 0.75000 0.86229 1.00000
  Rh5 Rh 0.17527 0.98051 0.35054 1.00000
  Rh6 Rh 0.82473 0.01949 0.64946 1.00000
  Rh7 Rh 0.32473 0.48051 0.64946 1.00000
  Rh8 Rh 0.67527 0.51949 0.35054 1.00000
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