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Na3Sb5As

Alexandria ALEX

Alex-ID: agm072292256 · Space group: C2/m (#12)

Basic Information

Formula
Na3Sb5As
Alex-ID
agm072292256
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.44
ų
Cell a
6.7052
Å
Cell b
8.1285
Å
Cell c
7.6595
Å
α angle
57.83
°
β angle
69.33
°
γ angle
48.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Sb5As
Na
3.00 · 33.3%
Sb
5.00 · 55.6%
As
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1278
eV/atom
Formation energy
-0.1051
eV/atom
Corrected total energy
-30.1641
eV
Raw total energy
-30.1641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1179_spg12

Decomposition

NaSb Sb NaAs

Computed at

2024-09-24 14:46:52.912404

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: agm072292256).

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 agm072292256
data_agm072292256
_cell_length_a     6.70523
_cell_length_b     8.12852
_cell_length_c     7.65953
_cell_angle_alpha  57.82959
_cell_angle_beta   69.33284
_cell_angle_gamma  48.69029
_cell_volume       265.43892
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00234 0.84153 0.71984 1.00000
  Sb3 Sb 0.99766 0.15847 0.28016 1.00000
  Sb4 Sb 0.00212 0.55953 0.28000 1.00000
  Sb5 Sb 0.99788 0.44047 0.72000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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