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InSiPd

Alexandria ALEX

Alex-ID: agm002319002 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula
InSiPd
Alex-ID
agm002319002
Elements
3
Sites
12
Space group
P2_13 (#198)
Crystal system
cubic
Volume
242.40
ų
Cell a
6.2351
Å
Cell b
6.2351
Å
Cell c
6.2351
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSiPd
Si
4.00 · 33.3%
Pd
4.00 · 33.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2372
eV/atom
Formation energy
-0.1366
eV/atom
Corrected total energy
-55.1810
eV
Raw total energy
-55.1810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14_spg198

Decomposition

SiPd In7Pd3 Si

Computed at

2019-01-05 03:43:19

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: agm002319002).

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 agm002319002
data_agm002319002
_cell_length_a     6.23514
_cell_length_b     6.23514
_cell_length_c     6.23514
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.40333
_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
  Si1 Si 0.16745 0.33255 0.66745 1.00000
  Si2 Si 0.66745 0.16745 0.33255 1.00000
  Si3 Si 0.33255 0.66745 0.16745 1.00000
  Si4 Si 0.83255 0.83255 0.83255 1.00000
  Pd1 Pd 0.53500 0.96500 0.03500 1.00000
  Pd2 Pd 0.03500 0.53500 0.96500 1.00000
  Pd3 Pd 0.46500 0.46500 0.46500 1.00000
  Pd4 Pd 0.96500 0.03500 0.53500 1.00000
  In1 In 0.60477 0.39523 0.89523 1.00000
  In2 In 0.39523 0.89523 0.60477 1.00000
  In3 In 0.10477 0.10477 0.10477 1.00000
  In4 In 0.89523 0.60477 0.39523 1.00000
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