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Sc6NiPd3

Alexandria ALEX

Alex-ID: agm003580243 · Space group: P2_1/c (#14)

Basic Information

Formula
Sc6NiPd3
Alex-ID
agm003580243
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
416.42
ų
Cell a
6.3678
Å
Cell b
7.1466
Å
Cell c
9.1527
Å
α angle
90.00
°
β angle
88.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6NiPd3
Sc
12.00 · 60.0%
Ni
2.00 · 10.0%
Pd
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1634
eV/atom
Formation energy
-0.5136
eV/atom
Corrected total energy
-128.9744
eV
Raw total energy
-128.9743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
17.0718
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

Sc3Ni2Pd Sc3NiPd2 Sc2Pd

Computed at

2022-04-01 13:41:24.330595

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: agm003580243).

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 agm003580243
data_agm003580243
_cell_length_a     6.36783
_cell_length_b     7.14655
_cell_length_c     9.15272
_cell_angle_alpha  90.00000
_cell_angle_beta   88.75049
_cell_angle_gamma  90.00000
_cell_volume       416.42337
_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 0.65816 0.16408 0.94045 1.00000
  Sc2 Sc 0.64237 0.18112 0.56424 1.00000
  Sc3 Sc 0.67596 0.45088 0.25535 1.00000
  Sc4 Sc 0.32404 0.54912 0.74465 1.00000
  Sc5 Sc 0.35763 0.81888 0.43576 1.00000
  Sc6 Sc 0.34184 0.83592 0.05955 1.00000
  Sc7 Sc 0.15816 0.33592 0.44045 1.00000
  Sc8 Sc 0.14237 0.31888 0.06424 1.00000
  Sc9 Sc 0.17596 0.04912 0.75535 1.00000
  Sc10 Sc 0.82404 0.95088 0.24465 1.00000
  Sc11 Sc 0.85763 0.68112 0.93576 1.00000
  Sc12 Sc 0.84184 0.66408 0.55955 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.56415 0.87600 0.74767 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.43585 0.12400 0.25233 1.00000
  Pd4 Pd 0.06415 0.62400 0.24767 1.00000
  Pd5 Pd 0.00000 0.00000 0.50000 1.00000
  Pd6 Pd 0.93585 0.37600 0.75233 1.00000
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