Navigation

HEAS Data Platform · Materials Science Database

SrSiNiH2O5

Alexandria ALEX

Alex-ID: agm006337977 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
SrSiNiH2O5
Alex-ID
agm006337977
Elements
5
Sites
20
Space group
Cc (#9)
Crystal system
monoclinic
Volume
233.40
ų
Cell a
8.6041
Å
Cell b
8.6041
Å
Cell c
5.5566
Å
α angle
86.89
°
β angle
86.89
°
γ angle
144.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSiNiH2O5
Sr
2.00 · 10.0%
Si
2.00 · 10.0%
Ni
2.00 · 10.0%
H
4.00 · 20.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-2.2768
eV/atom
Corrected total energy
-133.8690
eV
Raw total energy
-122.5181
eV

Electronic Structure

Indirect band gap
3.5106
eV
Direct band gap
3.5272
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9048
μB

Additional Information

Prototype ID

ABCD2E5_26_spg9

Decomposition

SrSiO3 Ni(HO)2

Computed at

2024-06-24 12:11:30.492162

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: agm006337977).

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 agm006337977
data_agm006337977
_cell_length_a     8.60408
_cell_length_b     8.60408
_cell_length_c     5.55661
_cell_angle_alpha  86.88610
_cell_angle_beta   86.88610
_cell_angle_gamma  144.77641
_cell_volume       233.40275
_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 0.92624 0.77048 0.86422 1.00000
  Sr2 Sr 0.77048 0.92624 0.36422 1.00000
  Si1 Si 0.36693 0.65275 0.97095 1.00000
  Si2 Si 0.65275 0.36693 0.47095 1.00000
  Ni1 Ni 0.23280 0.73974 0.47950 1.00000
  Ni2 Ni 0.73974 0.23280 0.97950 1.00000
  H1 H 0.09579 0.25177 0.78518 1.00000
  H2 H 0.25177 0.09579 0.28518 1.00000
  H3 H 0.32678 0.34082 0.60908 1.00000
  H4 H 0.34082 0.32678 0.10908 1.00000
  O1 O 0.12382 0.20134 0.64938 1.00000
  O2 O 0.20134 0.12382 0.14938 1.00000
  O3 O 0.33565 0.04083 0.52546 1.00000
  O4 O 0.04083 0.33565 0.02546 1.00000
  O5 O 0.44138 0.84744 0.16154 1.00000
  O6 O 0.84744 0.44138 0.66154 1.00000
  O7 O 0.45498 0.80147 0.69127 1.00000
  O8 O 0.80147 0.45498 0.19127 1.00000
  O9 O 0.64654 0.54765 0.52343 1.00000
  O10 O 0.54765 0.64654 0.02343 1.00000
Get direct link