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Ce2SnRh3

Alexandria ALEX

Alex-ID: agm005693655 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ce2SnRh3
Alex-ID
agm005693655
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
255.79
ų
Cell a
4.5135
Å
Cell b
4.5135
Å
Cell c
14.4982
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SnRh3
Ce
4.00 · 33.3%
Sn
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2476
eV/atom
Formation energy
-0.5818
eV/atom
Corrected total energy
-82.8315
eV
Raw total energy
-82.8315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8356
Total magnetisation
1.0281
μB

Additional Information

Prototype ID

AB2C3_14_spg194

Decomposition

Ce2SnRh2 Ce2SnRh5

Computed at

2023-08-24 14:44:18.776029

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: agm005693655).

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 agm005693655
data_agm005693655
_cell_length_a     4.51352
_cell_length_b     4.51352
_cell_length_c     14.49824
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       255.78621
_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 0.00000 0.00000 0.62072 1.00000
  Ce2 Ce 0.00000 0.00000 0.37928 1.00000
  Ce3 Ce 0.00000 0.00000 0.12072 1.00000
  Ce4 Ce 0.00000 0.00000 0.87928 1.00000
  Sn1 Sn 0.66667 0.33333 0.75000 1.00000
  Sn2 Sn 0.33333 0.66667 0.25000 1.00000
  Rh1 Rh 0.66667 0.33333 0.25000 1.00000
  Rh2 Rh 0.33333 0.66667 0.75000 1.00000
  Rh3 Rh 0.66667 0.33333 0.50139 1.00000
  Rh4 Rh 0.33333 0.66667 0.49861 1.00000
  Rh5 Rh 0.33333 0.66667 0.00139 1.00000
  Rh6 Rh 0.66667 0.33333 0.99861 1.00000
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