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Ba6Na12N

Alexandria ALEX

Alex-ID: agm006126161 · Space group: R-3m (#166)

Basic Information

Formula
Ba6Na12N
Alex-ID
agm006126161
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
835.77
ų
Cell a
10.2593
Å
Cell b
10.2593
Å
Cell c
10.2593
Å
α angle
109.32
°
β angle
109.32
°
γ angle
109.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Na12N
Ba
6.00 · 31.6%
Na
12.00 · 63.2%
N
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
-0.0098
eV/atom
Corrected total energy
-35.5038
eV
Raw total energy
-35.5038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2829
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C12_51_spg148

Decomposition

Ba14Na15N6 BaNa Na

Computed at

2023-08-26 04:05:06.672183

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: agm006126161).

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 agm006126161
data_agm006126161
_cell_length_a     10.25934
_cell_length_b     10.25934
_cell_length_c     10.25934
_cell_angle_alpha  109.32358
_cell_angle_beta   109.32357
_cell_angle_gamma  109.32358
_cell_volume       835.77258
_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 0.08419 0.08483 0.32057 1.00000
  Ba2 Ba 0.91517 0.67943 0.91581 1.00000
  Ba3 Ba 0.67943 0.91581 0.91517 1.00000
  Ba4 Ba 0.91581 0.91517 0.67943 1.00000
  Ba5 Ba 0.08483 0.32057 0.08419 1.00000
  Ba6 Ba 0.32057 0.08419 0.08483 1.00000
  Na1 Na 0.59203 0.21040 0.59243 1.00000
  Na2 Na 0.21040 0.59243 0.59203 1.00000
  Na3 Na 0.59243 0.59203 0.21040 1.00000
  Na4 Na 0.40797 0.78960 0.40757 1.00000
  Na5 Na 0.78960 0.40757 0.40797 1.00000
  Na6 Na 0.40757 0.40797 0.78960 1.00000
  Na7 Na 0.32008 0.00050 0.68112 1.00000
  Na8 Na 0.31888 0.67992 0.99950 1.00000
  Na9 Na 0.99950 0.31888 0.67992 1.00000
  Na10 Na 0.67992 0.99950 0.31888 1.00000
  Na11 Na 0.68112 0.32008 0.00050 1.00000
  Na12 Na 0.00050 0.68112 0.32008 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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