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Na

Alexandria ALEX

Alex-ID: agm005258653 · Space group: F-43m (#216)

Basic Information

Formula
Na
Alex-ID
agm005258653
Elements
1
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
411.51
ų
Cell a
8.3490
Å
Cell b
8.3490
Å
Cell c
8.3490
Å
α angle
90.00
°
β angle
60.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na
Na
6.00 · 100.0%

Energy & Stability

Energy above hull
0.3873
eV/atom
Formation energy
0.3873
eV/atom
Corrected total energy
-5.5901
eV
Raw total energy
-5.5901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_1026_spg216

Decomposition

Na

Computed at

2024-10-06 02:38:25

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: agm005258653).

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 agm005258653
data_agm005258653
_cell_length_a     8.34895
_cell_length_b     8.34895
_cell_length_c     8.34895
_cell_angle_alpha  90.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  120.00000
_cell_volume       411.51036
_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 0.25000 0.25000 1.00000
  Na2 Na 0.50000 0.75000 0.75000 1.00000
  Na3 Na 0.79789 0.39895 0.80316 1.00000
  Na4 Na 0.20211 0.39895 0.39895 1.00000
  Na5 Na 0.20211 0.80316 0.39895 1.00000
  Na6 Na 0.79789 0.39895 0.39895 1.00000
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