Navigation

HEAS Data Platform · Materials Science Database

Ba2Na4Cl

Alexandria ALEX

Alex-ID: agm096232818 · Space group: Pmmm (#47)

Basic Information

Formula
Ba2Na4Cl
Alex-ID
agm096232818
Elements
3
Sites
7
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
329.28
ų
Cell a
5.5693
Å
Cell b
5.9228
Å
Cell c
9.9826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Na4Cl
Ba
2.00 · 28.6%
Na
4.00 · 57.1%
Cl
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1935
eV/atom
Formation energy
-0.4480
eV/atom
Corrected total energy
-13.5118
eV
Raw total energy
-13.5118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6182_spg47

Decomposition

BaNa Na BaCl2

Computed at

2025-04-10 22:30:00

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: agm096232818).

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 agm096232818
data_agm096232818
_cell_length_a     5.56926
_cell_length_b     5.92281
_cell_length_c     9.98262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.28276
_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
  Ba2 Ba 0.50000 0.00000 0.50000 1.00000
  Na1 Na 0.50000 0.50000 0.17675 1.00000
  Na2 Na 0.00000 0.50000 0.65812 1.00000
  Na3 Na 0.00000 0.50000 0.34188 1.00000
  Na4 Na 0.50000 0.50000 0.82325 1.00000
  Cl1 Cl 0.00000 0.50000 0.00000 1.00000
Get direct link