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Sr4Fe2Si3NiO14

Alexandria ALEX

Alex-ID: agm010844669 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr4Fe2Si3NiO14
Alex-ID
agm010844669
Elements
5
Sites
24
Space group
P1 (#1)
Crystal system
triclinic
Volume
351.10
ų
Cell a
5.2901
Å
Cell b
8.0911
Å
Cell c
8.2033
Å
α angle
90.50
°
β angle
90.16
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Fe2Si3NiO14
Sr
4.00 · 16.7%
Fe
2.00 · 8.3%
Si
3.00 · 12.5%
Ni
1.00 · 4.2%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-2.8754
eV/atom
Corrected total energy
-184.1608
eV
Raw total energy
-166.6987
eV

Electronic Structure

Indirect band gap
2.3822
eV
Direct band gap
2.3863
eV
DOS at Fermi level
0.0000
Total magnetisation
11.9993
μB

Additional Information

Prototype ID

AB2C3D4E14_7_spg1

Decomposition

Sr2Fe2SiO7 SrSiO3 NiO

Computed at

2024-05-15 02:55:08.040472

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: agm010844669).

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 agm010844669
data_agm010844669
_cell_length_a     5.29005
_cell_length_b     8.09107
_cell_length_c     8.20326
_cell_angle_alpha  90.50127
_cell_angle_beta   90.16129
_cell_angle_gamma  90.07612
_cell_volume       351.10210
_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
  Sr1 Sr 0.52023 0.66281 0.82699 1.00000
  Sr2 Sr 0.50081 0.82603 0.34799 1.00000
  Sr3 Sr 0.50366 0.34060 0.16876 1.00000
  Sr4 Sr 0.49612 0.15817 0.66807 1.00000
  Fe1 Fe 0.99456 0.00206 0.00512 1.00000
  Fe2 Fe 0.96573 0.85681 0.63961 1.00000
  Si1 Si 0.04729 0.64014 0.13488 1.00000
  Si2 Si 0.94374 0.14433 0.35888 1.00000
  Si3 Si 0.04549 0.35972 0.86457 1.00000
  Ni1 Ni 0.01688 0.49585 0.49732 1.00000
  O1 O 0.15921 0.50620 0.99328 1.00000
  O2 O 0.82408 0.01308 0.49116 1.00000
  O3 O 0.31056 0.86337 0.63908 1.00000
  O4 O 0.74239 0.64254 0.13463 1.00000
  O5 O 0.24997 0.14404 0.35327 1.00000
  O6 O 0.74068 0.35400 0.86935 1.00000
  O7 O 0.78864 0.66569 0.57689 1.00000
  O8 O 0.18619 0.81662 0.08165 1.00000
  O9 O 0.80515 0.32048 0.40310 1.00000
  O10 O 0.18907 0.18891 0.93119 1.00000
  O11 O 0.18513 0.40280 0.69257 1.00000
  O12 O 0.80334 0.08356 0.18439 1.00000
  O13 O 0.19353 0.58324 0.30167 1.00000
  O14 O 0.78754 0.92894 0.83550 1.00000
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