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Ca4Si9Rh13

Alexandria ALEX

Alex-ID: agm008595261 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ca4Si9Rh13
Alex-ID
agm008595261
Elements
3
Sites
52
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
827.69
ų
Cell a
3.9273
Å
Cell b
11.0637
Å
Cell c
19.0490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Si9Rh13
Ca
8.00 · 15.4%
Si
18.00 · 34.6%
Rh
26.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9454
eV/atom
Corrected total energy
-353.9293
eV
Raw total energy
-353.9293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C13_0_spg59

Decomposition

Ca4Si9Rh13

Computed at

2024-12-20 14:29:14

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: agm008595261).

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 agm008595261
data_agm008595261
_cell_length_a     3.92729
_cell_length_b     11.06372
_cell_length_c     19.04899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       827.68736
_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 0.50000 0.02102 1.00000
  Ca2 Ca 0.50000 0.00000 0.97898 1.00000
  Ca3 Ca 0.50000 0.18836 0.79262 1.00000
  Ca4 Ca 0.00000 0.31164 0.20738 1.00000
  Ca5 Ca 0.00000 0.68836 0.20738 1.00000
  Ca6 Ca 0.50000 0.81164 0.79262 1.00000
  Ca7 Ca 0.50000 0.50000 0.48008 1.00000
  Ca8 Ca 0.00000 0.00000 0.51992 1.00000
  Si1 Si 0.00000 0.19162 0.91998 1.00000
  Si2 Si 0.50000 0.00000 0.39575 1.00000
  Si3 Si 0.00000 0.50000 0.60425 1.00000
  Si4 Si 0.00000 0.00000 0.10642 1.00000
  Si5 Si 0.50000 0.50000 0.89358 1.00000
  Si6 Si 0.50000 0.81113 0.58625 1.00000
  Si7 Si 0.00000 0.68887 0.41375 1.00000
  Si8 Si 0.00000 0.31113 0.41375 1.00000
  Si9 Si 0.50000 0.30838 0.08002 1.00000
  Si10 Si 0.50000 0.69162 0.08002 1.00000
  Si11 Si 0.00000 0.80838 0.91998 1.00000
  Si12 Si 0.50000 0.50000 0.27232 1.00000
  Si13 Si 0.50000 0.18887 0.58625 1.00000
  Si14 Si 0.00000 0.00000 0.72768 1.00000
  Si15 Si 0.00000 0.37690 0.72828 1.00000
  Si16 Si 0.00000 0.62310 0.72828 1.00000
  Si17 Si 0.50000 0.87690 0.27172 1.00000
  Si18 Si 0.50000 0.12310 0.27172 1.00000
  Rh1 Rh 0.00000 0.19868 0.04643 1.00000
  Rh2 Rh 0.00000 0.68964 0.53932 1.00000
  Rh3 Rh 0.00000 0.31036 0.53932 1.00000
  Rh4 Rh 0.50000 0.18964 0.46068 1.00000
  Rh5 Rh 0.00000 0.87422 0.35524 1.00000
  Rh6 Rh 0.50000 0.62578 0.64476 1.00000
  Rh7 Rh 0.50000 0.37422 0.64476 1.00000
  Rh8 Rh 0.00000 0.12578 0.35524 1.00000
  Rh9 Rh 0.50000 0.30132 0.95357 1.00000
  Rh10 Rh 0.50000 0.69868 0.95357 1.00000
  Rh11 Rh 0.00000 0.80132 0.04643 1.00000
  Rh12 Rh 0.00000 0.50000 0.34478 1.00000
  Rh13 Rh 0.50000 0.00000 0.65522 1.00000
  Rh14 Rh 0.50000 0.50000 0.14432 1.00000
  Rh15 Rh 0.00000 0.00000 0.85568 1.00000
  Rh16 Rh 0.50000 0.50000 0.77103 1.00000
  Rh17 Rh 0.00000 0.00000 0.22897 1.00000
  Rh18 Rh 0.00000 0.18512 0.66433 1.00000
  Rh19 Rh 0.50000 0.31488 0.33567 1.00000
  Rh20 Rh 0.50000 0.68512 0.33567 1.00000
  Rh21 Rh 0.00000 0.81488 0.66433 1.00000
  Rh22 Rh 0.50000 0.12379 0.14369 1.00000
  Rh23 Rh 0.00000 0.37621 0.85631 1.00000
  Rh24 Rh 0.00000 0.62379 0.85631 1.00000
  Rh25 Rh 0.50000 0.87621 0.14369 1.00000
  Rh26 Rh 0.50000 0.81036 0.46068 1.00000
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