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Ba6Na16N

Alexandria ALEX

Alex-ID: agm003229486 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Ba6Na16N
Alex-ID
agm003229486
Elements
3
Sites
23
Space group
Im-3m (#229)
Crystal system
cubic
Volume
946.51
ų
Cell a
10.7131
Å
Cell b
10.7131
Å
Cell c
10.7131
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Na16N
Ba
6.00 · 26.1%
Na
16.00 · 69.6%
N
1.00 · 4.3%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.0630
eV/atom
Corrected total energy
-42.0415
eV
Raw total energy
-42.0415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0156
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

AB6C16_1_spg229

Decomposition

Ba14Na15N6 BaNa Na

Computed at

2021-12-19 04:16:07.974311

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: agm003229486).

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 agm003229486
data_agm003229486
_cell_length_a     10.71311
_cell_length_b     10.71311
_cell_length_c     10.71311
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       946.50904
_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 0.23009 0.23009 0.00000 1.00000
  Ba2 Ba 0.00000 0.23009 0.23009 1.00000
  Ba3 Ba 0.00000 0.76991 0.76991 1.00000
  Ba4 Ba 0.76991 0.00000 0.76991 1.00000
  Ba5 Ba 0.23009 0.00000 0.23009 1.00000
  Ba6 Ba 0.76991 0.76991 0.00000 1.00000
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.50000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.50000 0.00000 1.00000
  Na5 Na 0.34536 0.69073 0.34536 1.00000
  Na6 Na 0.65464 0.00000 0.34536 1.00000
  Na7 Na 0.34536 0.00000 0.65464 1.00000
  Na8 Na 0.65464 0.34536 0.00000 1.00000
  Na9 Na 0.34536 0.34536 0.69073 1.00000
  Na10 Na 0.69073 0.34536 0.34536 1.00000
  Na11 Na 0.00000 0.34536 0.65464 1.00000
  Na12 Na 0.30927 0.65464 0.65464 1.00000
  Na13 Na 0.34536 0.65464 0.00000 1.00000
  Na14 Na 0.00000 0.65464 0.34536 1.00000
  Na15 Na 0.65464 0.65464 0.30927 1.00000
  Na16 Na 0.65464 0.30927 0.65464 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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