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Na3MgCl6

Alexandria ALEX

Alex-ID: agm002294232 · Space group: R-3 (#148)

Basic Information

Formula
Na3MgCl6
Alex-ID
agm002294232
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
255.80
ų
Cell a
7.1121
Å
Cell b
7.1111
Å
Cell c
7.1442
Å
α angle
60.11
°
β angle
60.08
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3MgCl6
Na
3.00 · 30.0%
Mg
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1260
eV/atom
Formation energy
-1.8730
eV/atom
Corrected total energy
-31.8050
eV
Raw total energy
-31.8050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
13.4528
Total magnetisation
1.1909
μB

Additional Information

Prototype ID

AB3C6_7_spg12

Decomposition

NaCl5 Na2MgCl4 Na6MgCl8

Computed at

2019-01-08 17:07:53

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: agm002294232).

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 agm002294232
data_agm002294232
_cell_length_a     7.11213
_cell_length_b     7.11110
_cell_length_c     7.14416
_cell_angle_alpha  60.11024
_cell_angle_beta   60.08238
_cell_angle_gamma  59.97066
_cell_volume       255.80357
_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 0.20503 0.20588 0.38351 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.79497 0.79412 0.61649 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.78593 0.36055 0.75057 1.00000
  Cl2 Cl 0.10227 0.78572 0.75123 1.00000
  Cl3 Cl 0.36096 0.10241 0.75013 1.00000
  Cl4 Cl 0.63904 0.89759 0.24987 1.00000
  Cl5 Cl 0.89773 0.21428 0.24877 1.00000
  Cl6 Cl 0.21407 0.63945 0.24943 1.00000
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