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Ba6NaSi2

Alexandria ALEX

Alex-ID: agm005695813 · Space group: Immm (#71)

Basic Information

Formula
Ba6NaSi2
Alex-ID
agm005695813
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
842.05
ų
Cell a
10.3039
Å
Cell b
10.3039
Å
Cell c
10.3039
Å
α angle
108.85
°
β angle
109.62
°
γ angle
109.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6NaSi2
Ba
12.00 · 66.7%
Na
2.00 · 11.1%
Si
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-0.1846
eV/atom
Corrected total energy
-50.7254
eV
Raw total energy
-50.7254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
13.9093
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

BaNa Ba2Si Ba

Computed at

2023-07-08 20:16:27.764158

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: agm005695813).

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 agm005695813
data_agm005695813
_cell_length_a     10.30387
_cell_length_b     10.30387
_cell_length_c     10.30387
_cell_angle_alpha  108.84507
_cell_angle_beta   109.61976
_cell_angle_gamma  109.95082
_cell_volume       842.04846
_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 0.47846 0.29873 0.17973 1.00000
  Ba2 Ba 0.52154 0.70127 0.82027 1.00000
  Ba3 Ba 0.88101 0.70127 0.17973 1.00000
  Ba4 Ba 0.11899 0.29873 0.82027 1.00000
  Ba5 Ba 0.22574 0.77965 0.00538 1.00000
  Ba6 Ba 0.77426 0.22035 0.99462 1.00000
  Ba7 Ba 0.77426 0.77965 0.55391 1.00000
  Ba8 Ba 0.22574 0.22035 0.44609 1.00000
  Ba9 Ba 0.30942 0.99253 0.68311 1.00000
  Ba10 Ba 0.69058 0.00747 0.31689 1.00000
  Ba11 Ba 0.69058 0.37370 0.68311 1.00000
  Ba12 Ba 0.30942 0.62630 0.31689 1.00000
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.39746 0.89746 1.00000
  Si2 Si 0.50000 0.60254 0.10254 1.00000
  Si3 Si 0.39597 1.00000 0.39597 1.00000
  Si4 Si 0.60403 0.00000 0.60403 1.00000
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