Np2(Si2Pd7)3

Alexandria ALEX

Alex-ID: agm005584597 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Np2(Si2Pd7)3

Alex-ID

agm005584597

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

460.56

Å³

Cell a

8.6683

Cell b

8.6683

Cell c

8.6683

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Np2(Si2Pd7)3

2.00 · 6.9%

6.00 · 20.7%

21.00 · 72.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.5843

eV/atom

Corrected total energy

-184.4139

Raw total energy

-184.4139

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0380

DOS at Fermi level

26.9248

Total magnetisation

6.4829

μB

Additional Information

Prototype ID

A2B6C21_0_spg225

Decomposition

Np2(Si2Pd7)3

Computed at

2023-06-09 00:50:16.784316

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: agm005584597).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005584597
data_agm005584597
_cell_length_a     8.66832
_cell_length_b     8.66829
_cell_length_c     8.66829
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00009
_cell_angle_gamma  60.00009
_cell_volume       460.56139
_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
  Np1 Np 0.75000 0.75000 0.75000 1.00000
  Np2 Np 0.25000 0.25000 0.25000 1.00000
  Si1 Si 0.26385 0.73615 0.26385 1.00000
  Si2 Si 0.73615 0.26385 0.26385 1.00000
  Si3 Si 0.73615 0.73615 0.26385 1.00000
  Si4 Si 0.73615 0.26385 0.73615 1.00000
  Si5 Si 0.26385 0.73615 0.73615 1.00000
  Si6 Si 0.26385 0.26385 0.73615 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.61632 0.61632 0.15105 1.00000
  Pd3 Pd 0.61632 0.61632 0.61632 1.00000
  Pd4 Pd 0.61632 0.15105 0.61632 1.00000
  Pd5 Pd 0.15105 0.61632 0.61632 1.00000
  Pd6 Pd 0.38368 0.38368 0.84895 1.00000
  Pd7 Pd 0.38368 0.38368 0.38368 1.00000
  Pd8 Pd 0.38368 0.84895 0.38368 1.00000
  Pd9 Pd 0.84895 0.38368 0.38368 1.00000
  Pd10 Pd 0.65473 1.00000 0.34527 1.00000
  Pd11 Pd 1.00000 0.65473 0.34527 1.00000
  Pd12 Pd 0.00000 0.00000 0.34527 1.00000
  Pd13 Pd 1.00000 0.65473 0.00000 1.00000
  Pd14 Pd 0.65473 1.00000 1.00000 1.00000
  Pd15 Pd 0.00000 0.00000 0.65473 1.00000
  Pd16 Pd 0.00000 0.34527 1.00000 1.00000
  Pd17 Pd 0.00000 0.34527 0.65473 1.00000
  Pd18 Pd 0.65473 0.34527 1.00000 1.00000
  Pd19 Pd 0.34527 0.00000 0.65473 1.00000
  Pd20 Pd 0.34527 0.00000 0.00000 1.00000
  Pd21 Pd 0.34527 0.65473 0.00000 1.00000

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