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Ca3Si5Rh6

Alexandria ALEX

Alex-ID: agm005703374 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ca3Si5Rh6
Alex-ID
agm005703374
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
485.48
ų
Cell a
3.9473
Å
Cell b
9.7432
Å
Cell c
12.6235
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Si5Rh6
Ca
6.00 · 21.4%
Si
10.00 · 35.7%
Rh
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-0.8780
eV/atom
Corrected total energy
-179.0425
eV
Raw total energy
-179.0425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
8.8440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

CaSi2Rh3 Ca2SiRh2 Ca(SiRh)2

Computed at

2023-06-30 13:26:22.158395

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: agm005703374).

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 agm005703374
data_agm005703374
_cell_length_a     3.94725
_cell_length_b     9.74320
_cell_length_c     12.62349
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       485.48468
_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 0.00000 0.25028 0.65170 1.00000
  Ca2 Ca 0.50000 0.74972 0.15170 1.00000
  Ca3 Ca 0.50000 0.74972 0.84830 1.00000
  Ca4 Ca 0.00000 0.25966 0.00000 1.00000
  Ca5 Ca 0.50000 0.74034 0.50000 1.00000
  Ca6 Ca 0.00000 0.25028 0.34830 1.00000
  Si1 Si 0.00000 0.50871 0.87466 1.00000
  Si2 Si 0.00000 0.85001 0.67623 1.00000
  Si3 Si 0.00000 0.90470 0.00000 1.00000
  Si4 Si 0.50000 0.49129 0.62534 1.00000
  Si5 Si 0.50000 0.09530 0.50000 1.00000
  Si6 Si 0.00000 0.50871 0.12534 1.00000
  Si7 Si 0.50000 0.49129 0.37466 1.00000
  Si8 Si 0.00000 0.85001 0.32377 1.00000
  Si9 Si 0.50000 0.14999 0.82377 1.00000
  Si10 Si 0.50000 0.14999 0.17623 1.00000
  Rh1 Rh 0.00000 0.01070 0.83075 1.00000
  Rh2 Rh 0.50000 0.98930 0.66925 1.00000
  Rh3 Rh 0.50000 0.39958 0.80086 1.00000
  Rh4 Rh 0.50000 0.51110 0.00000 1.00000
  Rh5 Rh 0.00000 0.48890 0.50000 1.00000
  Rh6 Rh 0.00000 0.60042 0.69914 1.00000
  Rh7 Rh 0.00000 0.60042 0.30086 1.00000
  Rh8 Rh 0.50000 0.02901 0.00000 1.00000
  Rh9 Rh 0.00000 0.01070 0.16925 1.00000
  Rh10 Rh 0.50000 0.39958 0.19914 1.00000
  Rh11 Rh 0.00000 0.97099 0.50000 1.00000
  Rh12 Rh 0.50000 0.98930 0.33075 1.00000
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