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Sc3In3NiPd2

Alexandria ALEX

Alex-ID: agm035918944 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Sc3In3NiPd2
Alex-ID
agm035918944
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
172.55
ų
Cell a
7.6050
Å
Cell b
7.6050
Å
Cell c
3.4450
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3In3NiPd2
Sc
3.00 · 33.3%
In
3.00 · 33.3%
Ni
1.00 · 11.1%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6528
eV/atom
Corrected total energy
-49.3485
eV
Raw total energy
-49.3485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Sc3In3NiPd2

Computed at

2024-09-25 03:18:08.432837

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: agm035918944).

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 agm035918944
data_agm035918944
_cell_length_a     7.60499
_cell_length_b     7.60499
_cell_length_c     3.44500
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       172.55069
_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 0.39764 0.50000 1.00000
  Sc2 Sc 0.60236 0.60236 0.50000 1.00000
  Sc3 Sc 0.39764 0.00000 0.50000 1.00000
  In1 In 0.73786 0.00000 0.00000 1.00000
  In2 In 0.26214 0.26214 0.00000 1.00000
  In3 In 0.00000 0.73786 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.33333 0.66667 0.00000 1.00000
  Pd2 Pd 0.66667 0.33333 0.00000 1.00000
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