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AcSi2Rh3

Alexandria ALEX

Alex-ID: agm074132389 · Space group: Cccm (#66)

Basic Information

Formula
AcSi2Rh3
Alex-ID
agm074132389
Elements
3
Sites
12
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
207.52
ų
Cell a
5.7589
Å
Cell b
5.7589
Å
Cell c
7.2418
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSi2Rh3
Ac
2.00 · 16.7%
Si
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.9949
eV/atom
Corrected total energy
-85.9563
eV
Raw total energy
-85.9563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0986
eV
DOS at Fermi level
3.6378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_707_spg193

Decomposition

AcSi2Rh3

Computed at

2024-12-30 00:31:47

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: agm074132389).

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 agm074132389
data_agm074132389
_cell_length_a     5.75886
_cell_length_b     5.75886
_cell_length_c     7.24183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.22351
_cell_volume       207.52478
_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
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.86569 0.20862 0.00000 1.00000
  Si2 Si 0.13431 0.79138 0.00000 1.00000
  Si3 Si 0.79138 0.13431 0.50000 1.00000
  Si4 Si 0.20862 0.86569 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.25000 1.00000
  Rh2 Rh 0.00000 0.00000 0.75000 1.00000
  Rh3 Rh 0.00000 0.50000 0.72090 1.00000
  Rh4 Rh 0.50000 0.00000 0.77910 1.00000
  Rh5 Rh 0.00000 0.50000 0.27910 1.00000
  Rh6 Rh 0.50000 0.00000 0.22090 1.00000
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