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BaNa2Cl4

Alexandria ALEX

Alex-ID: agm003454690 · Space group: Cmcm (#63)

Basic Information

Formula
BaNa2Cl4
Alex-ID
agm003454690
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
385.80
ų
Cell a
4.2478
Å
Cell b
6.9891
Å
Cell c
13.6400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNa2Cl4
Ba
2.00 · 14.3%
Na
4.00 · 28.6%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-2.4273
eV/atom
Corrected total energy
-53.1342
eV
Raw total energy
-53.1342
eV

Electronic Structure

Indirect band gap
4.8765
eV
Direct band gap
5.0155
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_731_spg63

Decomposition

NaCl BaCl2

Computed at

2022-02-18 02:06:06.004261

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: agm003454690).

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 agm003454690
data_agm003454690
_cell_length_a     4.24782
_cell_length_b     6.98909
_cell_length_c     13.63995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.69136
_cell_volume       385.79766
_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 0.61369 0.22739 0.75000 1.00000
  Ba2 Ba 0.38631 0.77261 0.25000 1.00000
  Na1 Na 0.12792 0.25584 0.43899 1.00000
  Na2 Na 0.87208 0.74416 0.93899 1.00000
  Na3 Na 0.12792 0.25584 0.06101 1.00000
  Na4 Na 0.87208 0.74416 0.56101 1.00000
  Cl1 Cl 0.77621 0.55243 0.11732 1.00000
  Cl2 Cl 0.77621 0.55243 0.38268 1.00000
  Cl3 Cl 0.22379 0.44757 0.88268 1.00000
  Cl4 Cl 0.22379 0.44757 0.61732 1.00000
  Cl5 Cl 0.94693 0.89386 0.75000 1.00000
  Cl6 Cl 0.05307 0.10614 0.25000 1.00000
  Cl7 Cl 0.50000 0.00000 0.00000 1.00000
  Cl8 Cl 0.50000 0.00000 0.50000 1.00000
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