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Ce3In3Si2Rh9

Alexandria ALEX

Alex-ID: agm009357232 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ce3In3Si2Rh9
Alex-ID
agm009357232
Elements
4
Sites
17
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
298.65
ų
Cell a
9.8337
Å
Cell b
9.8337
Å
Cell c
3.5662
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3In3Si2Rh9
Ce
3.00 · 17.6%
In
3.00 · 17.6%
Si
2.00 · 11.8%
Rh
9.00 · 52.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7850
eV/atom
Corrected total energy
-116.4646
eV
Raw total energy
-116.4646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6312
Total magnetisation
0.8362
μB

Additional Information

Prototype ID

A2B3C3D9_14_spg189

Decomposition

Ce3In3Si2Rh9

Computed at

2024-12-04 12:31:53

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: agm009357232).

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 agm009357232
data_agm009357232
_cell_length_a     9.83365
_cell_length_b     9.83365
_cell_length_c     3.56617
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       298.64995
_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 0.39275 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.39275 0.00000 1.00000
  Ce3 Ce 0.60725 0.60725 0.00000 1.00000
  In1 In 0.75729 0.00000 0.00000 1.00000
  In2 In 0.00000 0.75729 0.00000 1.00000
  In3 In 0.24271 0.24271 0.00000 1.00000
  Si1 Si 0.33333 0.66667 0.00000 1.00000
  Si2 Si 0.66667 0.33333 0.00000 1.00000
  Rh1 Rh 0.81868 0.51351 0.50000 1.00000
  Rh2 Rh 0.48649 0.30518 0.50000 1.00000
  Rh3 Rh 0.69482 0.18132 0.50000 1.00000
  Rh4 Rh 0.30518 0.48649 0.50000 1.00000
  Rh5 Rh 0.18132 0.69482 0.50000 1.00000
  Rh6 Rh 0.51351 0.81868 0.50000 1.00000
  Rh7 Rh 0.17086 0.00000 0.50000 1.00000
  Rh8 Rh 0.00000 0.17086 0.50000 1.00000
  Rh9 Rh 0.82914 0.82914 0.50000 1.00000
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