Navigation

HEAS Data Platform · Materials Science Database

Sr2SiRh2

Alexandria ALEX

Alex-ID: agm002242556 · Space group: C2/c (#15)

Basic Information

Formula
Sr2SiRh2
Alex-ID
agm002242556
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
230.40
ų
Cell a
6.0479
Å
Cell b
6.0479
Å
Cell c
7.4194
Å
α angle
80.40
°
β angle
80.40
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2SiRh2
Sr
4.00 · 40.0%
Si
2.00 · 20.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.6008
eV/atom
Corrected total energy
-53.0176
eV
Raw total energy
-53.0176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1301
eV
DOS at Fermi level
4.5043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

Sr3Rh SrSi2Rh3

Computed at

2018-07-14 02:25:23

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: agm002242556).

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 agm002242556
data_agm002242556
_cell_length_a     6.04794
_cell_length_b     6.04791
_cell_length_c     7.41939
_cell_angle_alpha  80.40448
_cell_angle_beta   80.40449
_cell_angle_gamma  59.89798
_cell_volume       230.39628
_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 0.72782 0.97499 0.14408 1.00000
  Sr2 Sr 0.02501 0.27218 0.35592 1.00000
  Sr3 Sr 0.27218 0.02501 0.85592 1.00000
  Sr4 Sr 0.97499 0.72782 0.64408 1.00000
  Si1 Si 0.57117 0.42883 0.75000 1.00000
  Si2 Si 0.42883 0.57117 0.25000 1.00000
  Rh1 Rh 0.74444 0.49726 0.98982 1.00000
  Rh2 Rh 0.50274 0.25556 0.51018 1.00000
  Rh3 Rh 0.25556 0.50274 0.01018 1.00000
  Rh4 Rh 0.49726 0.74444 0.48982 1.00000
Get direct link