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Y4Si6NiRh

Alexandria ALEX

Alex-ID: agm022015162 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Y4Si6NiRh
Alex-ID
agm022015162
Elements
4
Sites
12
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
227.62
ų
Cell a
8.0689
Å
Cell b
8.0689
Å
Cell c
4.0370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Si6NiRh
Y
4.00 · 33.3%
Si
6.00 · 50.0%
Ni
1.00 · 8.3%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.8859
eV/atom
Corrected total energy
-82.1563
eV
Raw total energy
-82.1563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6_24_spg187

Decomposition

Y2Si3Rh Y2Si3Ni

Computed at

2024-11-03 01:02:35.872063

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: agm022015162).

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 agm022015162
data_agm022015162
_cell_length_a     8.06894
_cell_length_b     8.06894
_cell_length_c     4.03698
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       227.62500
_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
  Y1 Y 0.33333 0.66667 0.00000 1.00000
  Y2 Y 0.33307 0.16654 0.00000 1.00000
  Y3 Y 0.83346 0.16654 0.00000 1.00000
  Y4 Y 0.83346 0.66693 0.00000 1.00000
  Si1 Si 0.99172 0.49586 0.50000 1.00000
  Si2 Si 0.50414 0.49586 0.50000 1.00000
  Si3 Si 0.50414 0.00828 0.50000 1.00000
  Si4 Si 0.66638 0.83319 0.50000 1.00000
  Si5 Si 0.16681 0.33362 0.50000 1.00000
  Si6 Si 0.16681 0.83319 0.50000 1.00000
  Ni1 Ni 0.66667 0.33333 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
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