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Al3Zn4SiRh8

Alexandria ALEX

Alex-ID: agm050986943 · Space group: R-3m (#166)

Basic Information

Formula
Al3Zn4SiRh8
Alex-ID
agm050986943
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
216.17
ų
Cell a
14.0746
Å
Cell b
14.0746
Å
Cell c
14.0746
Å
α angle
17.34
°
β angle
17.34
°
γ angle
17.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Zn4SiRh8
Al
3.00 · 18.8%
Zn
4.00 · 25.0%
Si
1.00 · 6.3%
Rh
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.7793
eV/atom
Corrected total energy
-93.0528
eV
Raw total energy
-93.0528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_28_spg166

Decomposition

Zn3SiRh4 Al2ZnRh3 Zn2SiRh3

Computed at

2024-11-10 23:34:22.961349

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: agm050986943).

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 agm050986943
data_agm050986943
_cell_length_a     14.07458
_cell_length_b     14.07458
_cell_length_c     14.07458
_cell_angle_alpha  17.34202
_cell_angle_beta   17.34202
_cell_angle_gamma  17.34202
_cell_volume       216.16772
_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
  Al1 Al 0.74999 0.74999 0.74999 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.25001 0.25001 0.25001 1.00000
  Zn1 Zn 0.87544 0.87544 0.87544 1.00000
  Zn2 Zn 0.62404 0.62404 0.62404 1.00000
  Zn3 Zn 0.37596 0.37596 0.37596 1.00000
  Zn4 Zn 0.12456 0.12456 0.12456 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.81238 0.81238 0.81238 1.00000
  Rh2 Rh 0.56285 0.56285 0.56285 1.00000
  Rh3 Rh 0.31401 0.31401 0.31401 1.00000
  Rh4 Rh 0.06017 0.06017 0.06017 1.00000
  Rh5 Rh 0.18762 0.18762 0.18762 1.00000
  Rh6 Rh 0.93983 0.93983 0.93983 1.00000
  Rh7 Rh 0.68599 0.68599 0.68599 1.00000
  Rh8 Rh 0.43715 0.43715 0.43715 1.00000
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