Navigation

HEAS Data Platform · Materials Science Database

NaCl

Alexandria ALEX

Alex-ID: agm004462017 · Space group: Pm-3n (#223)

Basic Information

Formula
NaCl
Alex-ID
agm004462017
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
449.24
ų
Cell a
7.6588
Å
Cell b
7.6588
Å
Cell c
7.6588
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCl
Na
6.00 · 50.0%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
-2.0220
eV/atom
Corrected total energy
-39.7010
eV
Raw total energy
-39.7010
eV

Electronic Structure

Indirect band gap
4.7153
eV
Direct band gap
4.7153
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

NaCl

Computed at

2022-05-30 09:25:35.259497

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: agm004462017).

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 agm004462017
data_agm004462017
_cell_length_a     7.65879
_cell_length_b     7.65879
_cell_length_c     7.65879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       449.24214
_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 0.25000 0.00000 0.50000 1.00000
  Na2 Na 0.75000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.25000 1.00000
  Na4 Na 0.00000 0.50000 0.75000 1.00000
  Na5 Na 0.50000 0.25000 0.00000 1.00000
  Na6 Na 0.50000 0.75000 0.00000 1.00000
  Cl1 Cl 0.25000 0.50000 0.00000 1.00000
  Cl2 Cl 0.75000 0.50000 0.00000 1.00000
  Cl3 Cl 0.50000 0.00000 0.25000 1.00000
  Cl4 Cl 0.50000 0.00000 0.75000 1.00000
  Cl5 Cl 0.00000 0.25000 0.50000 1.00000
  Cl6 Cl 0.00000 0.75000 0.50000 1.00000
Get direct link