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Ba3Na3Sb2As

Alexandria ALEX

Alex-ID: agm032184902 · Space group: P-62m (#189)

Basic Information

Formula
Ba3Na3Sb2As
Alex-ID
agm032184902
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
311.48
ų
Cell a
8.4768
Å
Cell b
8.4768
Å
Cell c
5.0053
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Na3Sb2As
Ba
3.00 · 33.3%
Na
3.00 · 33.3%
Sb
2.00 · 22.2%
As
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.8507
eV/atom
Corrected total energy
-30.2757
eV
Raw total energy
-30.2757
eV

Electronic Structure

Indirect band gap
0.6306
eV
Direct band gap
0.6306
eV
DOS at Fermi level
-0.0207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

BaNaSb BaNaAs

Computed at

2025-01-02 17:02:54

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: agm032184902).

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 agm032184902
data_agm032184902
_cell_length_a     8.47683
_cell_length_b     8.47683
_cell_length_c     5.00528
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       311.47741
_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
  Ba1 Ba 0.59940 0.59940 0.00000 1.00000
  Ba2 Ba 0.00000 0.40060 0.00000 1.00000
  Ba3 Ba 0.40060 0.00000 0.00000 1.00000
  Na1 Na 0.76388 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.76388 0.50000 1.00000
  Na3 Na 0.23612 0.23612 0.50000 1.00000
  Sb1 Sb 0.66667 0.33333 0.50000 1.00000
  Sb2 Sb 0.33333 0.66667 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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