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SiAs4Rh

Alexandria ALEX

Alex-ID: agm005448837 · Space group: F-43m (#216)

Basic Information

Formula
SiAs4Rh
Alex-ID
agm005448837
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
113.75
ų
Cell a
5.4385
Å
Cell b
5.4385
Å
Cell c
5.4385
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiAs4Rh
Si
1.00 · 16.7%
As
4.00 · 66.7%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
1.0481
eV/atom
Formation energy
0.7221
eV/atom
Corrected total energy
-27.0400
eV
Raw total energy
-27.0400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3193
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

As3Rh SiAs

Computed at

2023-03-21 22:45:23.910758

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: agm005448837).

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 agm005448837
data_agm005448837
_cell_length_a     5.43855
_cell_length_b     5.43855
_cell_length_c     5.43855
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       113.74545
_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
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  As1 As 0.87898 0.37367 0.37367 1.00000
  As2 As 0.37367 0.37367 0.87898 1.00000
  As3 As 0.37367 0.87898 0.37367 1.00000
  As4 As 0.37367 0.37367 0.37367 1.00000
  Rh1 Rh 0.75000 0.75000 0.75000 1.00000
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