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Ac3Si5Rh6

Alexandria ALEX

Alex-ID: agm005703443 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ac3Si5Rh6
Alex-ID
agm005703443
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
543.85
ų
Cell a
4.0511
Å
Cell b
10.5622
Å
Cell c
12.7104
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Si5Rh6
Ac
6.00 · 21.4%
Si
10.00 · 35.7%
Rh
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-0.9024
eV/atom
Corrected total energy
-192.3650
eV
Raw total energy
-192.3650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

Ac(SiRh)2 AcSiRh AcSi2Rh3

Computed at

2023-06-30 14:36:25.078092

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: agm005703443).

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 agm005703443
data_agm005703443
_cell_length_a     4.05106
_cell_length_b     10.56216
_cell_length_c     12.71035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       543.85061
_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 0.00000 0.25840 0.65130 1.00000
  Ac2 Ac 0.50000 0.74160 0.15130 1.00000
  Ac3 Ac 0.50000 0.74160 0.84870 1.00000
  Ac4 Ac 0.00000 0.25741 0.00000 1.00000
  Ac5 Ac 0.50000 0.74259 0.50000 1.00000
  Ac6 Ac 0.00000 0.25840 0.34870 1.00000
  Si1 Si 0.00000 0.50194 0.87169 1.00000
  Si2 Si 0.00000 0.86408 0.67673 1.00000
  Si3 Si 0.00000 0.91094 0.00000 1.00000
  Si4 Si 0.50000 0.49806 0.62831 1.00000
  Si5 Si 0.50000 0.08906 0.50000 1.00000
  Si6 Si 0.00000 0.50194 0.12831 1.00000
  Si7 Si 0.50000 0.49806 0.37169 1.00000
  Si8 Si 0.00000 0.86408 0.32327 1.00000
  Si9 Si 0.50000 0.13592 0.82327 1.00000
  Si10 Si 0.50000 0.13592 0.17673 1.00000
  Rh1 Rh 0.00000 0.01101 0.82978 1.00000
  Rh2 Rh 0.50000 0.98899 0.67022 1.00000
  Rh3 Rh 0.50000 0.40107 0.79794 1.00000
  Rh4 Rh 0.50000 0.50549 0.00000 1.00000
  Rh5 Rh 0.00000 0.49451 0.50000 1.00000
  Rh6 Rh 0.00000 0.59893 0.70206 1.00000
  Rh7 Rh 0.00000 0.59893 0.29794 1.00000
  Rh8 Rh 0.50000 0.02639 0.00000 1.00000
  Rh9 Rh 0.00000 0.01101 0.17022 1.00000
  Rh10 Rh 0.50000 0.40107 0.20206 1.00000
  Rh11 Rh 0.00000 0.97361 0.50000 1.00000
  Rh12 Rh 0.50000 0.98899 0.32978 1.00000
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