Navigation

HEAS Data Platform · Materials Science Database

Ac2Si4Rh5

Alexandria ALEX

Alex-ID: agm003364313 · Space group: Fmmm (#69)

Basic Information

Formula
Ac2Si4Rh5
Alex-ID
agm003364313
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
204.56
ų
Cell a
5.7532
Å
Cell b
5.8226
Å
Cell c
7.5897
Å
α angle
79.21
°
β angle
67.73
°
γ angle
60.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Si4Rh5
Ac
2.00 · 18.2%
Si
4.00 · 36.4%
Rh
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
-0.9432
eV/atom
Corrected total energy
-77.0410
eV
Raw total energy
-77.0410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

Ac(SiRh)2 AcSi2Rh3

Computed at

2022-02-05 15:23:05.509499

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: agm003364313).

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 agm003364313
data_agm003364313
_cell_length_a     5.75319
_cell_length_b     5.82262
_cell_length_c     7.58972
_cell_angle_alpha  79.20788
_cell_angle_beta   67.72751
_cell_angle_gamma  60.39368
_cell_volume       204.55899
_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 0.86612 1.00000 0.26775 1.00000
  Ac2 Ac 0.13388 0.00000 0.73225 1.00000
  Si1 Si 0.46602 0.32400 0.74397 1.00000
  Si2 Si 0.53398 0.67600 0.25603 1.00000
  Si3 Si 0.20999 0.32400 0.25603 1.00000
  Si4 Si 0.79001 0.67600 0.74397 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.25000 0.50000 0.50000 1.00000
  Rh5 Rh 0.75000 0.50000 0.50000 1.00000
Get direct link