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ScSi2NiPd

Alexandria ALEX

Alex-ID: agm045233941 · Space group: I-4m2 (#119)

Basic Information

Formula
ScSi2NiPd
Alex-ID
agm045233941
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
76.01
ų
Cell a
5.6802
Å
Cell b
5.6802
Å
Cell c
5.6802
Å
α angle
139.69
°
β angle
139.69
°
γ angle
58.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSi2NiPd
Sc
1.00 · 20.0%
Si
2.00 · 40.0%
Ni
1.00 · 20.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.7790
eV/atom
Corrected total energy
-32.0494
eV
Raw total energy
-32.0494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0061
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

Sc(SiPd)2 Sc(SiNi)2

Computed at

2025-04-15 02:52:49

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: agm045233941).

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 agm045233941
data_agm045233941
_cell_length_a     5.68024
_cell_length_b     5.68024
_cell_length_c     5.68024
_cell_angle_alpha  139.68750
_cell_angle_beta   139.68750
_cell_angle_gamma  58.32810
_cell_volume       76.01028
_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 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.36519 0.86519 0.50000 1.00000
  Si2 Si 0.13481 0.63481 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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