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Ce5SnRh6

Alexandria ALEX

Alex-ID: agm003676342 · Space group: C2/m (#12)

Basic Information

Formula
Ce5SnRh6
Alex-ID
agm003676342
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.39
ų
Cell a
7.9924
Å
Cell b
5.3244
Å
Cell c
7.3341
Å
α angle
68.72
°
β angle
79.49
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5SnRh6
Ce
5.00 · 41.7%
Sn
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
-0.7013
eV/atom
Corrected total energy
-86.1964
eV
Raw total energy
-86.1964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
15.9023
Total magnetisation
0.3498
μB

Additional Information

Prototype ID

AB5C6_69_spg12

Decomposition

Ce2SnRh2 Ce2SnRh5 CeRh

Computed at

2022-04-10 03:43:49.929493

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: agm003676342).

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 agm003676342
data_agm003676342
_cell_length_a     7.99244
_cell_length_b     5.32442
_cell_length_c     7.33408
_cell_angle_alpha  68.71596
_cell_angle_beta   79.48541
_cell_angle_gamma  59.81939
_cell_volume       251.39331
_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
  Ce1 Ce 0.50000 0.17517 0.64966 1.00000
  Ce2 Ce 1.00000 0.35281 0.29439 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.64719 0.70561 1.00000
  Ce5 Ce 0.50000 0.82483 0.35034 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.77784 0.01066 0.35231 1.00000
  Rh2 Rh 0.22216 0.63703 0.35231 1.00000
  Rh3 Rh 0.28897 0.12775 1.00000 1.00000
  Rh4 Rh 0.71103 0.87225 0.00000 1.00000
  Rh5 Rh 0.77784 0.36297 0.64769 1.00000
  Rh6 Rh 0.22216 0.98934 0.64769 1.00000
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