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YSiNiRh

Alexandria ALEX

Alex-ID: agm005204451 · Space group: Amm2 (#38)

Basic Information

Formula
YSiNiRh
Alex-ID
agm005204451
Elements
4
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
73.91
ų
Cell a
4.2074
Å
Cell b
3.7356
Å
Cell c
5.0595
Å
α angle
111.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YSiNiRh
Y
1.00 · 25.0%
Si
1.00 · 25.0%
Ni
1.00 · 25.0%
Rh
1.00 · 25.0%

Energy & Stability

Energy above hull
0.4172
eV/atom
Formation energy
-0.4720
eV/atom
Corrected total energy
-26.9092
eV
Raw total energy
-26.9092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0482
eV
DOS at Fermi level
1.4692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_821_spg8

Decomposition

Y(SiRh)2 Y3Si2Rh3 YSiNi4 Y3Si2Rh5

Computed at

2022-07-10 18:19:43.481291

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: agm005204451).

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 agm005204451
data_agm005204451
_cell_length_a     4.20742
_cell_length_b     3.73564
_cell_length_c     5.05954
_cell_angle_alpha  111.66434
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       73.90547
_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 0.50000 0.20717 0.41433 1.00000
  Si1 Si 0.00000 0.59004 0.18008 1.00000
  Ni1 Ni 0.00000 0.94668 0.89337 1.00000
  Rh1 Rh 0.50000 0.48392 0.96784 1.00000
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