Navigation

HEAS Data Platform · Materials Science Database

Ba6Na7

Alexandria ALEX

Alex-ID: agm003293449 · Space group: R-3m (#166)

Basic Information

Formula
Ba6Na7
Alex-ID
agm003293449
Elements
2
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
644.08
ų
Cell a
7.3612
Å
Cell b
7.3612
Å
Cell c
14.3680
Å
α angle
75.16
°
β angle
75.16
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Na7
Ba
6.00 · 46.2%
Na
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.0024
eV/atom
Corrected total energy
-20.8006
eV
Raw total energy
-20.8006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A6B7_58_spg166

Decomposition

BaNa Na

Computed at

2022-01-17 06:04:30.838474

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: agm003293449).

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 agm003293449
data_agm003293449
_cell_length_a     7.36122
_cell_length_b     7.36122
_cell_length_c     14.36797
_cell_angle_alpha  75.15721
_cell_angle_beta   75.15721
_cell_angle_gamma  60.00000
_cell_volume       644.08446
_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 0.83280 0.83280 0.50159 1.00000
  Ba2 Ba 0.16720 0.16720 0.49841 1.00000
  Ba3 Ba 0.65153 0.65153 0.04540 1.00000
  Ba4 Ba 0.34847 0.34847 0.95460 1.00000
  Ba5 Ba 0.54889 0.54889 0.35333 1.00000
  Ba6 Ba 0.45111 0.45111 0.64667 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.90531 0.40761 0.78178 1.00000
  Na3 Na 0.40761 0.90531 0.78178 1.00000
  Na4 Na 0.90531 0.90531 0.78178 1.00000
  Na5 Na 0.09469 0.09469 0.21822 1.00000
  Na6 Na 0.09469 0.59239 0.21822 1.00000
  Na7 Na 0.59239 0.09469 0.21822 1.00000
Get direct link