Ba5(SnN3)2

Alexandria ALEX

Alex-ID: agm005232591 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Ba5(SnN3)2

Alex-ID

agm005232591

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

601.86

Å³

Cell a

6.7117

Cell b

6.7117

Cell c

14.7227

α angle

83.01

β angle

83.01

γ angle

66.53

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba5(SnN3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.2237

eV/atom

Formation energy

-0.5236

eV/atom

Corrected total energy

-144.2824

Raw total energy

-144.2824

Electronic Structure

Indirect band gap

1.1014

Direct band gap

1.1201

DOS at Fermi level

-0.0341

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_132_spg15

Decomposition

BaSn BaN2

Computed at

2023-05-10 16:22:17.227280

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: agm005232591).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005232591
data_agm005232591
_cell_length_a     6.71165
_cell_length_b     6.71165
_cell_length_c     14.72272
_cell_angle_alpha  83.00840
_cell_angle_beta   83.00840
_cell_angle_gamma  66.53212
_cell_volume       601.86443
_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
  Ba1 Ba 0.22959 0.67938 0.48777 1.00000
  Ba2 Ba 0.32062 0.77041 0.01223 1.00000
  Ba3 Ba 0.77041 0.32062 0.51223 1.00000
  Ba4 Ba 0.67938 0.22959 0.98777 1.00000
  Ba5 Ba 0.91870 0.76657 0.21100 1.00000
  Ba6 Ba 0.23343 0.08130 0.28900 1.00000
  Ba7 Ba 0.08130 0.23343 0.78900 1.00000
  Ba8 Ba 0.76657 0.91870 0.71100 1.00000
  Ba9 Ba 0.61570 0.38430 0.25000 1.00000
  Ba10 Ba 0.38430 0.61570 0.75000 1.00000
  Sn1 Sn 0.10302 0.34059 0.07607 1.00000
  Sn2 Sn 0.65941 0.89698 0.42393 1.00000
  Sn3 Sn 0.89698 0.65941 0.92393 1.00000
  Sn4 Sn 0.34059 0.10302 0.57607 1.00000
  N1 N 0.02799 0.07352 0.12361 1.00000
  N2 N 0.92648 0.97201 0.37639 1.00000
  N3 N 0.97201 0.92648 0.87639 1.00000
  N4 N 0.07352 0.02799 0.62361 1.00000
  N5 N 0.29139 0.42062 0.15750 1.00000
  N6 N 0.57938 0.70861 0.34250 1.00000
  N7 N 0.70861 0.57938 0.84250 1.00000
  N8 N 0.42062 0.29139 0.65750 1.00000
  N9 N 0.77887 0.60877 0.06396 1.00000
  N10 N 0.39123 0.22113 0.43604 1.00000
  N11 N 0.22113 0.39123 0.93604 1.00000
  N12 N 0.60877 0.77887 0.56396 1.00000

Get direct link