Sr5CaSi4(NiO8)2

Alexandria ALEX

Alex-ID: agm010259404 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sr5CaSi4(NiO8)2

Alex-ID

agm010259404

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

361.33

Å³

Cell a

5.4788

Cell b

6.9433

Cell c

9.4985

α angle

90.19

β angle

90.08

γ angle

90.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr5CaSi4(NiO8)2

5.00 · 17.9%

1.00 · 3.6%

4.00 · 14.3%

2.00 · 7.1%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0338

eV/atom

Formation energy

-3.0410

eV/atom

Corrected total energy

-208.1873

Raw total energy

-192.6227

Electronic Structure

Indirect band gap

3.9690

Direct band gap

3.9767

DOS at Fermi level

0.0000

Total magnetisation

3.8512

μB

Additional Information

Prototype ID

AB2C4D5E16_9_spg1

Decomposition

SrSiO3 Ca2SiO4 Sr2SiO4 NiO

Computed at

2024-06-24 11:38:06.589879

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: agm010259404).

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 agm010259404
data_agm010259404
_cell_length_a     5.47880
_cell_length_b     6.94327
_cell_length_c     9.49846
_cell_angle_alpha  90.19157
_cell_angle_beta   90.07841
_cell_angle_gamma  90.03049
_cell_volume       361.32632
_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 0.02774 0.50034 0.00133 1.00000
  Sr2 Sr 0.53109 0.49958 0.50987 1.00000
  Sr3 Sr 0.50562 0.16078 0.17142 1.00000
  Sr4 Sr 0.50400 0.84363 0.83312 1.00000
  Sr5 Sr 0.00262 0.83977 0.33524 1.00000
  Ca1 Ca 0.99808 0.16790 0.66137 1.00000
  Si1 Si 0.00127 0.72020 0.66812 1.00000
  Si2 Si 0.49789 0.72312 0.16606 1.00000
  Si3 Si 0.49895 0.27700 0.83025 1.00000
  Si4 Si 0.00051 0.27814 0.33557 1.00000
  Ni1 Ni 0.99953 0.00125 0.99834 1.00000
  Ni2 Ni 0.50228 0.99873 0.50208 1.00000
  O1 O 0.98909 0.48713 0.66055 1.00000
  O2 O 0.45183 0.49454 0.15647 1.00000
  O3 O 0.48378 0.50783 0.82491 1.00000
  O4 O 0.95526 0.50641 0.33303 1.00000
  O5 O 0.76607 0.81480 0.58369 1.00000
  O6 O 0.27688 0.83467 0.07898 1.00000
  O7 O 0.24623 0.81592 0.59439 1.00000
  O8 O 0.75600 0.80160 0.09605 1.00000
  O9 O 0.98922 0.80418 0.83090 1.00000
  O10 O 0.48668 0.80841 0.32917 1.00000
  O11 O 0.72109 0.18936 0.92992 1.00000
  O12 O 0.23968 0.20159 0.42692 1.00000
  O13 O 0.23749 0.18296 0.88644 1.00000
  O14 O 0.76218 0.17108 0.40896 1.00000
  O15 O 0.54710 0.18307 0.67218 1.00000
  O16 O 0.02186 0.18601 0.17465 1.00000

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