Sn5(GeN3)2

Alexandria ALEX

Alex-ID: agm005282953 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Sn5(GeN3)2

Alex-ID

agm005282953

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

471.13

Å³

Cell a

5.7337

Cell b

5.7337

Cell c

14.8142

α angle

86.04

β angle

86.04

γ angle

76.20

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sn5(GeN3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.2101

eV/atom

Formation energy

0.0787

eV/atom

Corrected total energy

-151.8814

Raw total energy

-151.8814

Electronic Structure

Indirect band gap

0.4035

Direct band gap

0.5192

DOS at Fermi level

-0.1194

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_39_spg15

Decomposition

Ge3N4 Sn SnN

Computed at

2023-05-10 15:58:37.234586

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: agm005282953).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005282953
data_agm005282953
_cell_length_a     5.73367
_cell_length_b     5.73367
_cell_length_c     14.81421
_cell_angle_alpha  86.03572
_cell_angle_beta   86.03572
_cell_angle_gamma  76.19824
_cell_volume       471.12703
_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
  Sn1 Sn 0.20952 0.64239 0.97164 1.00000
  Sn2 Sn 0.35761 0.79048 0.52836 1.00000
  Sn3 Sn 0.79048 0.35761 0.02836 1.00000
  Sn4 Sn 0.64239 0.20952 0.47164 1.00000
  Sn5 Sn 0.77962 0.95386 0.68395 1.00000
  Sn6 Sn 0.04614 0.22038 0.81605 1.00000
  Sn7 Sn 0.22038 0.04614 0.31605 1.00000
  Sn8 Sn 0.95386 0.77962 0.18395 1.00000
  Sn9 Sn 0.40246 0.59754 0.75000 1.00000
  Sn10 Sn 0.59754 0.40246 0.25000 1.00000
  Ge1 Ge 0.02539 0.44457 0.59300 1.00000
  Ge2 Ge 0.55543 0.97461 0.90700 1.00000
  Ge3 Ge 0.97461 0.55543 0.40700 1.00000
  Ge4 Ge 0.44457 0.02539 0.09300 1.00000
  N1 N 0.00787 0.20036 0.67334 1.00000
  N2 N 0.79964 0.99213 0.82666 1.00000
  N3 N 0.99213 0.79964 0.32666 1.00000
  N4 N 0.20036 0.00787 0.17334 1.00000
  N5 N 0.11901 0.68789 0.65096 1.00000
  N6 N 0.31211 0.88099 0.84904 1.00000
  N7 N 0.88099 0.31211 0.34904 1.00000
  N8 N 0.68789 0.11901 0.15096 1.00000
  N9 N 0.75609 0.54448 0.51533 1.00000
  N10 N 0.45552 0.24391 0.98467 1.00000
  N11 N 0.24391 0.45552 0.48467 1.00000
  N12 N 0.54448 0.75609 0.01533 1.00000

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