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Cr2Si2Rh

Alexandria ALEX

Alex-ID: agm005409785 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr2Si2Rh
Alex-ID
agm005409785
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
66.84
ų
Cell a
6.2923
Å
Cell b
6.2923
Å
Cell c
6.2923
Å
α angle
148.75
°
β angle
148.75
°
γ angle
44.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Si2Rh
Cr
2.00 · 40.0%
Si
2.00 · 40.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6585
eV/atom
Formation energy
0.1119
eV/atom
Corrected total energy
-36.8847
eV
Raw total energy
-36.8846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0522
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB2C2_582_spg139

Decomposition

Cr3Si CrSi2 SiRh

Computed at

2023-03-17 21:07:35.163754

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: agm005409785).

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 agm005409785
data_agm005409785
_cell_length_a     6.29232
_cell_length_b     6.29232
_cell_length_c     6.29232
_cell_angle_alpha  148.75031
_cell_angle_beta   148.75031
_cell_angle_gamma  44.77897
_cell_volume       66.84175
_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 0.25000 0.75000 0.50000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.60027 0.60027 0.00000 1.00000
  Si2 Si 0.39973 0.39973 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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