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Cr5Si3Rh8

Alexandria ALEX

Alex-ID: agm009622984 · Space group: C2/m (#12)

Basic Information

Formula
Cr5Si3Rh8
Alex-ID
agm009622984
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.64
ų
Cell a
4.4837
Å
Cell b
4.4837
Å
Cell c
13.6633
Å
α angle
91.15
°
β angle
91.15
°
γ angle
50.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5Si3Rh8
Cr
5.00 · 31.3%
Si
3.00 · 18.8%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.3831
eV/atom
Corrected total energy
-129.3266
eV
Raw total energy
-129.3265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.7074
Total magnetisation
6.0562
μB

Additional Information

Prototype ID

A3B5C8_8_spg166

Decomposition

SiRh2 Cr CrRh2

Computed at

2024-04-24 01:38:24.360000

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: agm009622984).

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 agm009622984
data_agm009622984
_cell_length_a     4.48369
_cell_length_b     4.48369
_cell_length_c     13.66331
_cell_angle_alpha  91.15026
_cell_angle_beta   91.15026
_cell_angle_gamma  50.74343
_cell_volume       212.63819
_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
  Cr1 Cr 0.12323 0.12323 0.12353 1.00000
  Cr2 Cr 0.39436 0.39436 0.38401 1.00000
  Cr3 Cr 0.60564 0.60564 0.61599 1.00000
  Cr4 Cr 0.87677 0.87677 0.87647 1.00000
  Cr5 Cr 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.23732 0.23732 0.74637 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
  Si3 Si 0.76268 0.76268 0.25363 1.00000
  Rh1 Rh 0.81453 0.81453 0.06228 1.00000
  Rh2 Rh 0.08503 0.08503 0.30760 1.00000
  Rh3 Rh 0.30225 0.30225 0.56478 1.00000
  Rh4 Rh 0.56880 0.56880 0.80973 1.00000
  Rh5 Rh 0.43120 0.43120 0.19027 1.00000
  Rh6 Rh 0.69775 0.69775 0.43522 1.00000
  Rh7 Rh 0.91497 0.91497 0.69240 1.00000
  Rh8 Rh 0.18547 0.18547 0.93772 1.00000
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