Na3(SbPd2)4

Alexandria ALEX

Alex-ID: agm005704384 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Na3(SbPd2)4

Alex-ID

agm005704384

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

561.49

Å³

Cell a

9.2602

Cell b

9.2602

Cell c

9.2602

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na3(SbPd2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0516

eV/atom

Formation energy

-0.4340

eV/atom

Corrected total energy

-136.9972

Raw total energy

-136.9972

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

20.2297

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

NaSbPd Na6Sb7Pd16 Sb8Pd11

Computed at

2023-06-29 18:13:10.969634

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: agm005704384).

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 agm005704384
data_agm005704384
_cell_length_a     9.26017
_cell_length_b     9.26017
_cell_length_c     9.26017
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       561.49066
_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
  Na1 Na 0.72517 0.72517 0.27483 1.00000
  Na2 Na 0.27483 0.27483 0.72517 1.00000
  Na3 Na 0.72517 0.27483 0.27483 1.00000
  Na4 Na 0.27483 0.72517 0.72517 1.00000
  Na5 Na 0.72517 0.27483 0.72517 1.00000
  Na6 Na 0.27483 0.72517 0.27483 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.50000 1.00000
  Sb4 Sb 0.50000 0.00000 0.00000 1.00000
  Sb5 Sb 0.00000 0.50000 0.50000 1.00000
  Sb6 Sb 0.50000 0.00000 0.50000 1.00000
  Sb7 Sb 0.00000 0.50000 0.00000 1.00000
  Sb8 Sb 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.64231 0.11923 0.11923 1.00000
  Pd2 Pd 0.35769 0.88077 0.88077 1.00000
  Pd3 Pd 0.11923 0.11923 0.64231 1.00000
  Pd4 Pd 0.11923 0.11923 0.11923 1.00000
  Pd5 Pd 0.88077 0.88077 0.35769 1.00000
  Pd6 Pd 0.88077 0.88077 0.88077 1.00000
  Pd7 Pd 0.11923 0.64231 0.11923 1.00000
  Pd8 Pd 0.88077 0.35769 0.88077 1.00000
  Pd9 Pd 0.99895 0.33368 0.33368 1.00000
  Pd10 Pd 0.00105 0.66632 0.66632 1.00000
  Pd11 Pd 0.33368 0.33368 0.99895 1.00000
  Pd12 Pd 0.33368 0.33368 0.33368 1.00000
  Pd13 Pd 0.66632 0.66632 0.00105 1.00000
  Pd14 Pd 0.66632 0.66632 0.66632 1.00000
  Pd15 Pd 0.33368 0.99895 0.33368 1.00000
  Pd16 Pd 0.66632 0.00105 0.66632 1.00000

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