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HEAS Data Platform · Materials Science Database

ScSi2NiRh

Alexandria ALEX

Alex-ID: agm005018684 · Space group: I-4m2 (#119)

Basic Information

Formula
ScSi2NiRh
Alex-ID
agm005018684
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
74.25
ų
Cell a
3.8724
Å
Cell b
3.8724
Å
Cell c
5.6584
Å
α angle
110.01
°
β angle
110.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSi2NiRh
Sc
1.00 · 20.0%
Si
2.00 · 40.0%
Ni
1.00 · 20.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.8863
eV/atom
Corrected total energy
-34.7445
eV
Raw total energy
-34.7445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
3.0395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Sc(SiRh)2 Sc(SiNi)2

Computed at

2022-07-05 03:38:46.107014

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: agm005018684).

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 agm005018684
data_agm005018684
_cell_length_a     3.87240
_cell_length_b     3.87240
_cell_length_c     5.65842
_cell_angle_alpha  110.00977
_cell_angle_beta   110.00977
_cell_angle_gamma  90.00000
_cell_volume       74.25419
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.61659 0.61659 0.23318 1.00000
  Si2 Si 0.38341 0.38341 0.76682 1.00000
  Ni1 Ni 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.25000 0.75000 0.50000 1.00000
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