Ba5(SiN3)2
Alexandria ALEXAlex-ID: agm003273679 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
Ba5(SiN3)2
Alex-ID
agm003273679
Elements
3
Sites
52
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
1,019.54
ų
Cell a
6.2382
Å
Cell b
10.5748
Å
Cell c
15.4551
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba5(SiN3)2
Ba
20.00 · 38.5%
N
24.00 · 46.2%
Si
8.00 · 15.4%
Energy & Stability
Energy above hull
0.0141
eV/atom
Formation energy
-1.0180
eV/atom
Corrected total energy
-325.6352
eV
Raw total energy
-325.6352
eV
Electronic Structure
Indirect band gap
1.4398
eV
Direct band gap
1.4830
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
A2B5C6_26_spg19
Decomposition
BaSiN2 Ba2N BaN2
Computed at
2022-02-09 10:49:42.023960
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: agm003273679).
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 agm003273679
data_agm003273679
_cell_length_a 6.23823
_cell_length_b 10.57476
_cell_length_c 15.45513
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1019.54001
_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 0.07599 0.79189 0.43460 1.00000
Ba2 Ba 0.42401 0.20811 0.93460 1.00000
Ba3 Ba 0.92401 0.29189 0.06540 1.00000
Ba4 Ba 0.57599 0.70811 0.56540 1.00000
Ba5 Ba 0.08494 0.13263 0.50915 1.00000
Ba6 Ba 0.41506 0.86737 0.00915 1.00000
Ba7 Ba 0.91506 0.63263 0.99085 1.00000
Ba8 Ba 0.58494 0.36737 0.49085 1.00000
Ba9 Ba 0.15078 0.46215 0.31849 1.00000
Ba10 Ba 0.34922 0.53785 0.81849 1.00000
Ba11 Ba 0.84922 0.96215 0.18151 1.00000
Ba12 Ba 0.65078 0.03785 0.68151 1.00000
Ba13 Ba 0.42953 0.47458 0.09978 1.00000
Ba14 Ba 0.07047 0.52542 0.59978 1.00000
Ba15 Ba 0.57047 0.97458 0.40022 1.00000
Ba16 Ba 0.92953 0.02542 0.90022 1.00000
Ba17 Ba 0.66411 0.25802 0.26899 1.00000
Ba18 Ba 0.83589 0.74198 0.76899 1.00000
Ba19 Ba 0.33589 0.75802 0.23101 1.00000
Ba20 Ba 0.16411 0.24198 0.73101 1.00000
N1 N 0.05457 0.57762 0.15199 1.00000
N2 N 0.44543 0.42238 0.65199 1.00000
N3 N 0.94543 0.07762 0.34801 1.00000
N4 N 0.55457 0.92238 0.84801 1.00000
N5 N 0.14917 0.05932 0.06225 1.00000
N6 N 0.35083 0.94068 0.56225 1.00000
N7 N 0.85083 0.55932 0.43775 1.00000
N8 N 0.64917 0.44068 0.93775 1.00000
N9 N 0.16275 0.23665 0.21146 1.00000
N10 N 0.33725 0.76335 0.71146 1.00000
N11 N 0.83725 0.73665 0.28854 1.00000
N12 N 0.66275 0.26335 0.78854 1.00000
N13 N 0.34879 0.20730 0.38614 1.00000
N14 N 0.15121 0.79270 0.88614 1.00000
N15 N 0.65121 0.70730 0.11386 1.00000
N16 N 0.84879 0.29270 0.61386 1.00000
N17 N 0.34530 0.01922 0.24280 1.00000
N18 N 0.15470 0.98078 0.74280 1.00000
N19 N 0.65470 0.51922 0.25720 1.00000
N20 N 0.84530 0.48078 0.75720 1.00000
N21 N 0.55850 0.17507 0.10714 1.00000
N22 N 0.94150 0.82493 0.60714 1.00000
N23 N 0.44150 0.67507 0.39286 1.00000
N24 N 0.05850 0.32493 0.89286 1.00000
Si1 Si 0.18878 0.13585 0.30502 1.00000
Si2 Si 0.31122 0.86415 0.80502 1.00000
Si3 Si 0.81122 0.63585 0.19498 1.00000
Si4 Si 0.68878 0.36415 0.69498 1.00000
Si5 Si 0.31036 0.11922 0.14666 1.00000
Si6 Si 0.18964 0.88078 0.64666 1.00000
Si7 Si 0.68964 0.61922 0.35334 1.00000
Si8 Si 0.81036 0.38078 0.85334 1.00000
