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Na2MgSn6

Alexandria ALEX

Alex-ID: agm005777817 · Space group: Immm (#71)

Basic Information

Formula
Na2MgSn6
Alex-ID
agm005777817
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
258.09
ų
Cell a
4.7162
Å
Cell b
8.8743
Å
Cell c
8.8743
Å
α angle
46.54
°
β angle
74.59
°
γ angle
74.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MgSn6
Na
2.00 · 22.2%
Mg
1.00 · 11.1%
Sn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.0923
eV/atom
Corrected total energy
-29.0801
eV
Raw total energy
-29.0801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
4.0766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_686_spg71

Decomposition

Na3Sn8 Mg2Sn Sn

Computed at

2023-07-08 19:45:01.501832

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: agm005777817).

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 agm005777817
data_agm005777817
_cell_length_a     4.71621
_cell_length_b     8.87429
_cell_length_c     8.87429
_cell_angle_alpha  46.54308
_cell_angle_beta   74.59363
_cell_angle_gamma  74.59363
_cell_volume       258.08735
_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 0.11133 0.38853 0.38853 1.00000
  Na2 Na 0.88847 0.61146 0.61146 1.00000
  Mg1 Mg 0.99934 0.00001 0.00001 1.00000
  Sn1 Sn 0.30509 0.98742 0.40329 1.00000
  Sn2 Sn 0.69581 0.01257 0.59673 1.00000
  Sn3 Sn 0.69581 0.59673 0.01257 1.00000
  Sn4 Sn 0.49952 0.27755 0.72244 1.00000
  Sn5 Sn 0.49952 0.72244 0.27755 1.00000
  Sn6 Sn 0.30509 0.40329 0.98742 1.00000
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