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Ba3Sr2Ni2PtO10

Alexandria ALEX

Alex-ID: agm010710099 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba3Sr2Ni2PtO10
Alex-ID
agm010710099
Elements
5
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.09
ų
Cell a
7.2203
Å
Cell b
7.2203
Å
Cell c
7.6099
Å
α angle
77.48
°
β angle
102.52
°
γ angle
131.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sr2Ni2PtO10
Ba
3.00 · 16.7%
Sr
2.00 · 11.1%
Ni
2.00 · 11.1%
Pt
1.00 · 5.6%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-2.0977
eV/atom
Corrected total energy
-114.1438
eV
Raw total energy
-102.7929
eV

Electronic Structure

Indirect band gap
0.8688
eV
Direct band gap
0.8892
eV
DOS at Fermi level
-0.0271
Total magnetisation
5.9346
μB

Additional Information

Prototype ID

AB2C2D3E10_5_spg12

Decomposition

BaNiO3 Ba3SrPtO6 NiO Sr4PtO6

Computed at

2025-01-02 19:42:38

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: agm010710099).

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 agm010710099
data_agm010710099
_cell_length_a     7.22028
_cell_length_b     7.22028
_cell_length_c     7.60992
_cell_angle_alpha  77.47680
_cell_angle_beta   102.52320
_cell_angle_gamma  131.38927
_cell_volume       289.08933
_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 0.14259 0.85741 0.99663 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Ba3 Ba 0.85741 0.14259 0.00337 1.00000
  Sr1 Sr 0.68304 0.31696 0.36567 1.00000
  Sr2 Sr 0.31696 0.68304 0.63433 1.00000
  Ni1 Ni 0.39207 0.60793 0.26601 1.00000
  Ni2 Ni 0.60793 0.39207 0.73399 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  O1 O 0.28767 0.26104 0.20840 1.00000
  O2 O 0.43659 0.09122 0.64769 1.00000
  O3 O 0.65587 0.34413 0.00322 1.00000
  O4 O 0.90878 0.56341 0.64769 1.00000
  O5 O 0.09122 0.43659 0.35231 1.00000
  O6 O 0.56341 0.90878 0.35231 1.00000
  O7 O 0.71233 0.73896 0.79160 1.00000
  O8 O 0.34413 0.65587 0.99678 1.00000
  O9 O 0.26104 0.28767 0.79160 1.00000
  O10 O 0.73896 0.71233 0.20840 1.00000
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