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Cs2SnRh

Alexandria ALEX

Alex-ID: agm005495610 · Space group: I-42d (#122)

Basic Information

Formula
Cs2SnRh
Alex-ID
agm005495610
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
431.65
ų
Cell a
9.5756
Å
Cell b
9.5756
Å
Cell c
9.5756
Å
α angle
94.00
°
β angle
94.00
°
γ angle
149.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SnRh
Cs
4.00 · 50.0%
Sn
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3527
eV/atom
Formation energy
0.1121
eV/atom
Corrected total energy
-25.2374
eV
Raw total energy
-25.2374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

SnRh Cs

Computed at

2023-03-19 03:38:42.097345

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: agm005495610).

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 agm005495610
data_agm005495610
_cell_length_a     9.57557
_cell_length_b     9.57557
_cell_length_c     9.57557
_cell_angle_alpha  94.00470
_cell_angle_beta   94.00470
_cell_angle_gamma  149.35289
_cell_volume       431.64721
_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
  Cs1 Cs 0.54704 0.37500 0.67204 1.00000
  Cs2 Cs 0.70296 0.87500 0.32796 1.00000
  Cs3 Cs 0.12500 0.45296 0.82796 1.00000
  Cs4 Cs 0.62500 0.29704 0.17204 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
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