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SrSiRh2

Alexandria ALEX

Alex-ID: agm002242591 · Space group: P6_3/mmc (#194)

Basic Information

Formula
SrSiRh2
Alex-ID
agm002242591
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
161.84
ų
Cell a
4.1423
Å
Cell b
4.1423
Å
Cell c
10.8912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSiRh2
Sr
2.00 · 25.0%
Si
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-0.6267
eV/atom
Corrected total energy
-48.6448
eV
Raw total energy
-48.6448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
2.9429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_76_spg194

Decomposition

Sr5Rh2 SrSi2Rh3 SrRh2

Computed at

2018-07-05 16:23:36

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: agm002242591).

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 agm002242591
data_agm002242591
_cell_length_a     4.14226
_cell_length_b     4.14226
_cell_length_c     10.89117
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       161.83758
_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
  Sr1 Sr 0.33333 0.66667 0.25000 1.00000
  Sr2 Sr 0.66667 0.33333 0.75000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33333 0.66667 0.94343 1.00000
  Rh2 Rh 0.66667 0.33333 0.44343 1.00000
  Rh3 Rh 0.66667 0.33333 0.05657 1.00000
  Rh4 Rh 0.33333 0.66667 0.55657 1.00000
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