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Ba8Na4Sb

Alexandria ALEX

Alex-ID: agm098078635 · Space group: Pm (#6)

Basic Information

Formula
Ba8Na4Sb
Alex-ID
agm098078635
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
698.28
ų
Cell a
4.9899
Å
Cell b
12.8176
Å
Cell c
12.0510
Å
α angle
64.95
°
β angle
89.95
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Na4Sb
Ba
8.00 · 61.5%
Na
4.00 · 30.8%
Sb
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1067
eV/atom
Formation energy
-0.1105
eV/atom
Corrected total energy
-26.2169
eV
Raw total energy
-26.2169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
15.2462
Total magnetisation
0.4126
μB

Additional Information

Prototype ID

AB4C8_1504_spg8

Decomposition

BaNa Ba5Sb3 Ba

Computed at

2025-06-16 21:50:56

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: agm098078635).

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 agm098078635
data_agm098078635
_cell_length_a     4.98991
_cell_length_b     12.81757
_cell_length_c     12.05102
_cell_angle_alpha  64.95220
_cell_angle_beta   89.94678
_cell_angle_gamma  89.96872
_cell_volume       698.27832
_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 0.80730 0.15629 0.10825 1.00000
  Ba2 Ba 0.81089 0.59967 0.26811 1.00000
  Ba3 Ba 0.80835 0.66435 0.62168 1.00000
  Ba4 Ba 0.80826 0.19675 0.70249 1.00000
  Ba5 Ba 0.30820 0.87768 0.29692 1.00000
  Ba6 Ba 0.30773 0.29078 0.31752 1.00000
  Ba7 Ba 0.30643 0.37804 0.86643 1.00000
  Ba8 Ba 0.30742 0.83517 0.83983 1.00000
  Na1 Na 0.80690 0.91292 0.02624 1.00000
  Na2 Na 0.80356 0.52542 0.00010 1.00000
  Na3 Na 0.31019 0.47561 0.52420 1.00000
  Na4 Na 0.80739 0.00530 0.49636 1.00000
  Sb1 Sb 0.30738 0.08203 0.93188 1.00000
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