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Ba3(SiN2)2

Alexandria ALEX

Alex-ID: agm003340656 · Space group: Imma (#74)

Basic Information

Formula
Ba3(SiN2)2
Alex-ID
agm003340656
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
357.69
ų
Cell a
5.7002
Å
Cell b
9.4334
Å
Cell c
9.4333
Å
α angle
48.36
°
β angle
107.59
°
γ angle
107.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(SiN2)2
Ba
6.00 · 33.3%
Si
4.00 · 22.2%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
-1.0950
eV/atom
Corrected total energy
-116.5590
eV
Raw total energy
-116.5590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
2.9926
Total magnetisation
0.7631
μB

Additional Information

Prototype ID

A2B3C4_15_spg74

Decomposition

BaSiN2 Ba

Computed at

2022-01-29 23:57:15.569247

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: agm003340656).

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 agm003340656
data_agm003340656
_cell_length_a     5.70017
_cell_length_b     9.43336
_cell_length_c     9.43333
_cell_angle_alpha  48.35971
_cell_angle_beta   107.58519
_cell_angle_gamma  107.58513
_cell_volume       357.68846
_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 0.89201 0.95706 0.32697 1.00000
  Ba2 Ba 0.60799 0.67303 0.04294 1.00000
  Ba3 Ba 0.10799 0.04294 0.67303 1.00000
  Ba4 Ba 0.39201 0.32697 0.95706 1.00000
  Ba5 Ba 0.25000 0.67969 0.32031 1.00000
  Ba6 Ba 0.75000 0.32031 0.67969 1.00000
  Si1 Si 0.53503 0.17414 0.39594 1.00000
  Si2 Si 0.96497 0.60407 0.82585 1.00000
  Si3 Si 0.46497 0.82586 0.60406 1.00000
  Si4 Si 0.03503 0.39593 0.17415 1.00000
  N1 N 0.42767 0.00501 0.35035 1.00000
  N2 N 0.07233 0.64965 0.99499 1.00000
  N3 N 0.57233 0.99499 0.64965 1.00000
  N4 N 0.92767 0.35035 0.00501 1.00000
  N5 N 0.31631 0.31633 0.31635 1.00000
  N6 N 0.18368 0.68365 0.68367 1.00000
  N7 N 0.68369 0.68367 0.68365 1.00000
  N8 N 0.81632 0.31635 0.31633 1.00000
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