Navigation

HEAS Data Platform · Materials Science Database

BaNa2Cl6

Alexandria ALEX

Alex-ID: agm097594697 · Space group: Cm (#8)

Basic Information

Formula
BaNa2Cl6
Alex-ID
agm097594697
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
314.78
ų
Cell a
6.0129
Å
Cell b
4.7886
Å
Cell c
11.4813
Å
α angle
99.05
°
β angle
74.81
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNa2Cl6
Ba
1.00 · 11.1%
Na
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-1.9610
eV/atom
Corrected total energy
-29.7333
eV
Raw total energy
-29.7333
eV

Electronic Structure

Indirect band gap
2.1549
eV
Direct band gap
2.1550
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0675
μB

Additional Information

Prototype ID

AB2C6_6278_spg8

Decomposition

NaCl5 NaCl BaCl2

Computed at

2025-04-07 02:55:40

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: agm097594697).

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 agm097594697
data_agm097594697
_cell_length_a     6.01290
_cell_length_b     4.78858
_cell_length_c     11.48131
_cell_angle_alpha  99.04734
_cell_angle_beta   74.80988
_cell_angle_gamma  90.03588
_cell_volume       314.77975
_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 0.63036 0.55144 0.20956 1.00000
  Na1 Na 0.84570 0.90979 0.78427 1.00000
  Na2 Na 0.01302 0.16537 0.44435 1.00000
  Cl1 Cl 0.71729 0.98501 0.03622 1.00000
  Cl2 Cl 0.42780 0.94157 0.61697 1.00000
  Cl3 Cl 0.53993 0.11702 0.39103 1.00000
  Cl4 Cl 0.34104 0.85943 0.79273 1.00000
  Cl5 Cl 0.08764 0.59870 0.29512 1.00000
  Cl6 Cl 0.89721 0.37167 0.67975 1.00000
Get direct link