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Ba2SnN2

Alexandria ALEX

Alex-ID: agm005248903 · Space group: Cmce (#64)

Basic Information

Formula
Ba2SnN2
Alex-ID
agm005248903
Elements
3
Sites
20
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
493.55
ų
Cell a
6.9159
Å
Cell b
6.9159
Å
Cell c
13.4940
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SnN2
Ba
8.00 · 40.0%
Sn
4.00 · 20.0%
N
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
-0.5784
eV/atom
Corrected total energy
-106.5804
eV
Raw total energy
-106.5804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0707
eV
DOS at Fermi level
1.9407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_163_spg64

Decomposition

BaSn BaN2

Computed at

2023-05-08 06:14:28.493559

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: agm005248903).

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 agm005248903
data_agm005248903
_cell_length_a     6.91589
_cell_length_b     6.91589
_cell_length_c     13.49403
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.11903
_cell_volume       493.55195
_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 0.54239 0.45761 0.85622 1.00000
  Ba2 Ba 0.45761 0.54239 0.14378 1.00000
  Ba3 Ba 0.95761 0.04239 0.35622 1.00000
  Ba4 Ba 0.04239 0.95761 0.64378 1.00000
  Ba5 Ba 0.85361 0.14639 0.95149 1.00000
  Ba6 Ba 0.14639 0.85361 0.04851 1.00000
  Ba7 Ba 0.64639 0.35361 0.45149 1.00000
  Ba8 Ba 0.35361 0.64639 0.54851 1.00000
  Sn1 Sn 0.74501 0.25499 0.68490 1.00000
  Sn2 Sn 0.25499 0.74501 0.31510 1.00000
  Sn3 Sn 0.75499 0.24501 0.18490 1.00000
  Sn4 Sn 0.24501 0.75499 0.81510 1.00000
  N1 N 0.58130 0.41870 0.64384 1.00000
  N2 N 0.41870 0.58130 0.35616 1.00000
  N3 N 0.91870 0.08130 0.14384 1.00000
  N4 N 0.08130 0.91870 0.85616 1.00000
  N5 N 0.84077 0.15923 0.55727 1.00000
  N6 N 0.15923 0.84077 0.44273 1.00000
  N7 N 0.65923 0.34077 0.05727 1.00000
  N8 N 0.34077 0.65923 0.94273 1.00000
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