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Na3Sb2

Alexandria ALEX

Alex-ID: agm005217954 · Space group: R-3c (#167)

Basic Information

Formula
Na3Sb2
Alex-ID
agm005217954
Elements
2
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
298.81
ų
Cell a
9.1531
Å
Cell b
9.1531
Å
Cell c
6.6998
Å
α angle
46.91
°
β angle
46.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Sb2
Sb
4.00 · 40.0%
Na
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.3029
eV/atom
Corrected total energy
-27.4329
eV
Raw total energy
-27.4329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_883_spg167

Decomposition

NaSb Na3Sb

Computed at

2022-09-22 13:34:45

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: agm005217954).

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 agm005217954
data_agm005217954
_cell_length_a     9.15305
_cell_length_b     9.15305
_cell_length_c     6.69980
_cell_angle_alpha  46.91493
_cell_angle_beta   46.91493
_cell_angle_gamma  60.00000
_cell_volume       298.80753
_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
  Sb1 Sb 0.87669 0.87669 0.36994 1.00000
  Sb2 Sb 0.37669 0.37669 0.86994 1.00000
  Sb3 Sb 0.12331 0.12331 0.63006 1.00000
  Sb4 Sb 0.62331 0.62331 0.13006 1.00000
  Na1 Na 0.06582 0.75000 0.75000 1.00000
  Na2 Na 0.75000 0.43418 0.75000 1.00000
  Na3 Na 0.43418 0.06582 0.75000 1.00000
  Na4 Na 0.25000 0.56582 0.25000 1.00000
  Na5 Na 0.56582 0.93418 0.25000 1.00000
  Na6 Na 0.93418 0.25000 0.25000 1.00000
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