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Sr2Ni(BO3)2

Alexandria ALEX

Alex-ID: agm002137147 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Ni(BO3)2
Alex-ID
agm002137147
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.91
ų
Cell a
4.9453
Å
Cell b
5.8122
Å
Cell c
5.8839
Å
α angle
114.60
°
β angle
90.00
°
γ angle
115.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ni(BO3)2
Sr
2.00 · 18.2%
B
2.00 · 18.2%
O
6.00 · 54.5%
Ni
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-2.7081
eV/atom
Corrected total energy
-82.0563
eV
Raw total energy
-75.6785
eV

Electronic Structure

Indirect band gap
2.6453
eV
Direct band gap
2.9725
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

Sr2B2O5 NiO

Computed at

2018-06-11 01:15:49

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: agm002137147).

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 agm002137147
data_agm002137147
_cell_length_a     4.94528
_cell_length_b     5.81222
_cell_length_c     5.88386
_cell_angle_alpha  114.59516
_cell_angle_beta   90.00000
_cell_angle_gamma  115.17730
_cell_volume       135.90688
_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 0.69928 0.39856 0.20241 1.00000
  Sr2 Sr 0.30072 0.60144 0.79759 1.00000
  B1 B 0.99025 0.98050 0.73540 1.00000
  B2 B 0.00975 0.01950 0.26460 1.00000
  O1 O 0.84970 0.69940 0.67996 1.00000
  O2 O 0.17089 0.86253 0.23260 1.00000
  O3 O 0.30836 0.13747 0.76740 1.00000
  O4 O 0.82911 0.13747 0.76740 1.00000
  O5 O 0.69164 0.86253 0.23260 1.00000
  O6 O 0.15030 0.30060 0.32004 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
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