Navigation

HEAS Data Platform · Materials Science Database

Na3Cl2

Alexandria ALEX

Alex-ID: agm005406887 · Space group: Cmmm (#65)

Basic Information

Formula
Na3Cl2
Alex-ID
agm005406887
Elements
2
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
126.80
ų
Cell a
10.3769
Å
Cell b
10.3769
Å
Cell c
3.5179
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Cl2
Na
3.00 · 60.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1706
eV/atom
Formation energy
-1.5107
eV/atom
Corrected total energy
-14.0184
eV
Raw total energy
-14.0184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
1.2333
Total magnetisation
0.1427
μB

Additional Information

Prototype ID

A2B3_736_spg65

Decomposition

NaCl Na

Computed at

2023-03-17 18:23:38.229391

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: agm005406887).

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 agm005406887
data_agm005406887
_cell_length_a     10.37685
_cell_length_b     10.37685
_cell_length_c     3.51788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.44272
_cell_volume       126.80377
_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
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.33211 0.66789 0.00000 1.00000
  Na3 Na 0.66789 0.33211 0.00000 1.00000
  Cl1 Cl 0.91402 0.08598 0.50000 1.00000
  Cl2 Cl 0.08598 0.91402 0.50000 1.00000
Get direct link