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BaNa11

Alexandria ALEX

Alex-ID: agm005539720 · Space group: P6/mmm (#191)

Basic Information

Formula
BaNa11
Alex-ID
agm005539720
Elements
2
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
479.32
ų
Cell a
3.8753
Å
Cell b
11.9507
Å
Cell c
11.9507
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNa11
Ba
1.00 · 8.3%
Na
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
0.0303
eV/atom
Corrected total energy
-16.0684
eV
Raw total energy
-16.0684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9925
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB11_5_spg191

Decomposition

BaNa Na

Computed at

2023-05-29 15:20:10.121176

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: agm005539720).

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 agm005539720
data_agm005539720
_cell_length_a     3.87527
_cell_length_b     11.95073
_cell_length_c     11.95072
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       479.31511
_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 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.00000 0.50000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Na4 Na 0.50000 0.17801 0.35603 1.00000
  Na5 Na 0.50000 0.35603 0.17801 1.00000
  Na6 Na 0.50000 0.82199 0.17801 1.00000
  Na7 Na 0.50000 0.17801 0.82199 1.00000
  Na8 Na 0.50000 0.64397 0.82199 1.00000
  Na9 Na 0.50000 0.82199 0.64397 1.00000
  Na10 Na 0.00000 0.66667 0.33333 1.00000
  Na11 Na 0.00000 0.33333 0.66667 1.00000
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