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HEAS Data Platform · Materials Science Database

NaMgSnCl5

Alexandria ALEX

Alex-ID: agm005067445 · Space group: C2/c (#15)

Basic Information

Formula
NaMgSnCl5
Alex-ID
agm005067445
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
470.93
ų
Cell a
7.1757
Å
Cell b
7.1757
Å
Cell c
10.8564
Å
α angle
112.35
°
β angle
112.35
°
γ angle
90.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMgSnCl5
Na
2.00 · 12.5%
Mg
2.00 · 12.5%
Sn
2.00 · 12.5%
Cl
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-1.8350
eV/atom
Corrected total energy
-55.7315
eV
Raw total energy
-55.7315
eV

Electronic Structure

Indirect band gap
3.2797
eV
Direct band gap
3.3986
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_196_spg15

Decomposition

Na2MgCl4 MgCl2 SnCl2

Computed at

2022-07-12 22:18:50.023574

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: agm005067445).

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 agm005067445
data_agm005067445
_cell_length_a     7.17569
_cell_length_b     7.17569
_cell_length_c     10.85637
_cell_angle_alpha  112.35405
_cell_angle_beta   112.35405
_cell_angle_gamma  90.19081
_cell_volume       470.93120
_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 0.27711 0.72289 0.25000 1.00000
  Na2 Na 0.72289 0.27711 0.75000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.69089 0.30911 0.25000 1.00000
  Sn2 Sn 0.30911 0.69089 0.75000 1.00000
  Cl1 Cl 0.00020 0.99980 0.25000 1.00000
  Cl2 Cl 0.99980 0.00020 0.75000 1.00000
  Cl3 Cl 0.74672 0.23059 0.99149 1.00000
  Cl4 Cl 0.25328 0.76941 0.00851 1.00000
  Cl5 Cl 0.76941 0.25328 0.50851 1.00000
  Cl6 Cl 0.23059 0.74672 0.49149 1.00000
  Cl7 Cl 0.69505 0.71457 0.35097 1.00000
  Cl8 Cl 0.30495 0.28543 0.64903 1.00000
  Cl9 Cl 0.28543 0.30495 0.14903 1.00000
  Cl10 Cl 0.71457 0.69505 0.85097 1.00000
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