Ba3SrSi8(NO)8

Alexandria ALEX

Alex-ID: agm005276072 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ba3SrSi8(NO)8

Alex-ID

agm005276072

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

391.70

Å³

Cell a

4.8493

Cell b

5.5732

Cell c

14.4981

α angle

90.88

β angle

88.89

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3SrSi8(NO)8

3.00 · 10.7%

1.00 · 3.6%

8.00 · 28.6%

Energy & Stability

Energy above hull

0.0036

eV/atom

Formation energy

-2.3616

eV/atom

Corrected total energy

-220.2529

Raw total energy

-214.6346

Electronic Structure

Indirect band gap

4.1605

Direct band gap

4.1605

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C8D8E8_0_spg1

Decomposition

BaSi2(NO)2 SrSi2(NO)2

Computed at

2024-10-06 09:34:23

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: agm005276072).

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 agm005276072
data_agm005276072
_cell_length_a     4.84930
_cell_length_b     5.57316
_cell_length_c     14.49809
_cell_angle_alpha  90.87739
_cell_angle_beta   88.89248
_cell_angle_gamma  90.00055
_cell_volume       391.70481
_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 0.70845 0.73649 0.46754 1.00000
  Ba2 Ba 0.20573 0.26439 0.53187 1.00000
  Ba3 Ba 0.20947 0.75845 0.96752 1.00000
  Sr1 Sr 0.73679 0.22533 0.03665 1.00000
  Si1 Si 0.73700 0.46104 0.70695 1.00000
  Si2 Si 0.26247 0.54245 0.29368 1.00000
  Si3 Si 0.26793 0.04044 0.20068 1.00000
  Si4 Si 0.73547 0.96672 0.79982 1.00000
  Si5 Si 0.23150 0.26518 0.80300 1.00000
  Si6 Si 0.77065 0.73028 0.19558 1.00000
  Si7 Si 0.76430 0.23669 0.29867 1.00000
  Si8 Si 0.24135 0.76301 0.70032 1.00000
  N1 N 0.11541 0.26088 0.27165 1.00000
  N2 N 0.58506 0.73985 0.73296 1.00000
  N3 N 0.58235 0.24237 0.77531 1.00000
  N4 N 0.11878 0.75991 0.22314 1.00000
  N5 N 0.08926 0.48585 0.73155 1.00000
  N6 N 0.61817 0.51695 0.26957 1.00000
  N7 N 0.62256 0.01554 0.22369 1.00000
  N8 N 0.08595 0.98758 0.76973 1.00000
  O1 O 0.70049 0.39480 0.59800 1.00000
  O2 O 0.21142 0.61268 0.40208 1.00000
  O3 O 0.22928 0.11077 0.09300 1.00000
  O4 O 0.70045 0.91562 0.90963 1.00000
  O5 O 0.16631 0.31002 0.91216 1.00000
  O6 O 0.72924 0.66176 0.08705 1.00000
  O7 O 0.70686 0.18936 0.40799 1.00000
  O8 O 0.20771 0.80558 0.59021 1.00000

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