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BaSrCaSi2NiO8

Alexandria ALEX

Alex-ID: agm010374372 · Space group: P3m1 (#156)

Alexandria Database API

Basic Information

Formula
BaSrCaSi2NiO8
Alex-ID
agm010374372
Elements
6
Sites
14
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
183.85
ų
Cell a
5.5174
Å
Cell b
5.5174
Å
Cell c
6.9737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrCaSi2NiO8
Ba
1.00 · 7.1%
Sr
1.00 · 7.1%
Ca
1.00 · 7.1%
Si
2.00 · 14.3%
Ni
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-3.0335
eV/atom
Corrected total energy
-104.3789
eV
Raw total energy
-96.5966
eV

Electronic Structure

Indirect band gap
4.1326
eV
Direct band gap
4.1517
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9638
μB

Additional Information

Prototype ID

ABCDE2F8_3_spg156

Decomposition

BaSiO3 Ca2SiO4 Sr2SiO4 NiO

Computed at

2024-12-09 07:22:16.057792

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: agm010374372).

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 agm010374372
data_agm010374372
_cell_length_a     5.51737
_cell_length_b     5.51737
_cell_length_c     6.97374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       183.84885
_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 0.33333 0.66667 0.50076 1.00000
  Sr1 Sr 0.00000 0.00000 0.15698 1.00000
  Ca1 Ca 0.66667 0.33333 0.83411 1.00000
  Si1 Si 0.66667 0.33333 0.27425 1.00000
  Si2 Si 0.00000 0.00000 0.72704 1.00000
  Ni1 Ni 0.33333 0.66667 0.00032 1.00000
  O1 O 0.66667 0.33333 0.50816 1.00000
  O2 O 0.00000 0.00000 0.49629 1.00000
  O3 O 0.50827 0.49173 0.17920 1.00000
  O4 O 0.50827 0.01655 0.17920 1.00000
  O5 O 0.98345 0.49173 0.17920 1.00000
  O6 O 0.15895 0.84105 0.82123 1.00000
  O7 O 0.15895 0.31789 0.82123 1.00000
  O8 O 0.68211 0.84105 0.82123 1.00000
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