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Na2Sb4Pd3

Alexandria ALEX

Alex-ID: agm003335862 · Space group: Fmmm (#69)

Basic Information

Formula
Na2Sb4Pd3
Alex-ID
agm003335862
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
212.24
ų
Cell a
6.0552
Å
Cell b
6.0552
Å
Cell c
7.4099
Å
α angle
101.22
°
β angle
101.22
°
γ angle
121.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sb4Pd3
Na
2.00 · 22.2%
Sb
4.00 · 44.4%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0565
eV/atom
Formation energy
-0.3910
eV/atom
Corrected total energy
-38.2248
eV
Raw total energy
-38.2248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
3.3339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_280_spg69

Decomposition

NaSbPd Sb2Pd

Computed at

2022-01-29 21:23:56.368381

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: agm003335862).

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 agm003335862
data_agm003335862
_cell_length_a     6.05520
_cell_length_b     6.05520
_cell_length_c     7.40988
_cell_angle_alpha  101.22057
_cell_angle_beta   101.22057
_cell_angle_gamma  121.58486
_cell_volume       212.24364
_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 0.61835 0.61835 0.23669 1.00000
  Na2 Na 0.38165 0.38165 0.76331 1.00000
  Sb1 Sb 0.00937 0.68489 0.69427 1.00000
  Sb2 Sb 0.68489 0.00937 0.69427 1.00000
  Sb3 Sb 0.99063 0.31511 0.30573 1.00000
  Sb4 Sb 0.31511 0.99063 0.30573 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
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