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Na3(Sn2Ge)2

Alexandria ALEX

Alex-ID: agm005665290 · Space group: C2/c (#15)

Basic Information

Formula
Na3(Sn2Ge)2
Alex-ID
agm005665290
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
512.12
ų
Cell a
7.2796
Å
Cell b
8.4868
Å
Cell c
8.4868
Å
α angle
86.42
°
β angle
81.39
°
γ angle
81.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(Sn2Ge)2
Na
6.00 · 33.3%
Sn
8.00 · 44.4%
Ge
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-0.0369
eV/atom
Corrected total energy
-59.0707
eV
Raw total energy
-59.0707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_436_spg15

Decomposition

Na7Sn12 NaSn Ge

Computed at

2023-06-27 12:52:02.977309

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: agm005665290).

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 agm005665290
data_agm005665290
_cell_length_a     7.27959
_cell_length_b     8.48677
_cell_length_c     8.48677
_cell_angle_alpha  86.41684
_cell_angle_beta   81.38641
_cell_angle_gamma  81.38624
_cell_volume       512.12245
_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 0.90830 0.03353 0.23133 1.00000
  Na2 Na 0.59170 0.76867 0.96647 1.00000
  Na3 Na 0.09170 0.96647 0.76867 1.00000
  Na4 Na 0.40830 0.23133 0.03353 1.00000
  Na5 Na 0.25000 0.57183 0.42817 1.00000
  Na6 Na 0.75000 0.42817 0.57183 1.00000
  Sn1 Sn 0.39798 0.92681 0.30549 1.00000
  Sn2 Sn 0.10202 0.69451 0.07319 1.00000
  Sn3 Sn 0.60202 0.07319 0.69451 1.00000
  Sn4 Sn 0.89798 0.30549 0.92681 1.00000
  Sn5 Sn 0.14764 0.20972 0.46094 1.00000
  Sn6 Sn 0.35236 0.53906 0.79028 1.00000
  Sn7 Sn 0.85236 0.79028 0.53906 1.00000
  Sn8 Sn 0.64764 0.46094 0.20972 1.00000
  Ge1 Ge 0.52738 0.20953 0.40085 1.00000
  Ge2 Ge 0.97262 0.59915 0.79047 1.00000
  Ge3 Ge 0.47262 0.79047 0.59915 1.00000
  Ge4 Ge 0.02738 0.40085 0.20953 1.00000
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