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Ca3Si8Rh3

Alexandria ALEX

Alex-ID: agm005686293 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Si8Rh3
Alex-ID
agm005686293
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.47
ų
Cell a
4.1216
Å
Cell b
7.8798
Å
Cell c
8.5614
Å
α angle
62.88
°
β angle
76.07
°
γ angle
74.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Si8Rh3
Ca
3.00 · 21.4%
Si
8.00 · 57.1%
Rh
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-0.5502
eV/atom
Corrected total energy
-79.1468
eV
Raw total energy
-79.1468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Ca2Si5Rh3 CaSi3Rh CaSi

Computed at

2023-06-29 11:53:38.203181

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: agm005686293).

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 agm005686293
data_agm005686293
_cell_length_a     4.12165
_cell_length_b     7.87984
_cell_length_c     8.56138
_cell_angle_alpha  62.87969
_cell_angle_beta   76.07145
_cell_angle_gamma  74.83905
_cell_volume       236.46953
_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
  Ca1 Ca 0.29303 0.75283 0.66111 1.00000
  Ca2 Ca 0.70697 0.24717 0.33889 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.11652 0.15251 0.61446 1.00000
  Si2 Si 0.88348 0.84749 0.38554 1.00000
  Si3 Si 0.85912 0.44052 0.84123 1.00000
  Si4 Si 0.14088 0.55948 0.15877 1.00000
  Si5 Si 0.51743 0.67317 0.29197 1.00000
  Si6 Si 0.48257 0.32683 0.70803 1.00000
  Si7 Si 0.36332 0.01842 0.25494 1.00000
  Si8 Si 0.63668 0.98158 0.74506 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.67628 0.65617 0.99126 1.00000
  Rh3 Rh 0.32372 0.34383 0.00874 1.00000
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