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Ba2SrSm2Ni2PtO10

Alexandria ALEX

Alex-ID: agm010366604 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba2SrSm2Ni2PtO10
Alex-ID
agm010366604
Elements
6
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.10
ų
Cell a
7.0577
Å
Cell b
7.0577
Å
Cell c
7.4074
Å
α angle
75.40
°
β angle
104.60
°
γ angle
130.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrSm2Ni2PtO10
Ba
2.00 · 11.1%
Sr
1.00 · 5.6%
Sm
2.00 · 11.1%
Ni
2.00 · 11.1%
Pt
1.00 · 5.6%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-2.4831
eV/atom
Corrected total energy
-126.9155
eV
Raw total energy
-115.5646
eV

Electronic Structure

Indirect band gap
1.7778
eV
Direct band gap
1.8653
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9902
μB

Additional Information

Prototype ID

ABC2D2E2F10_6_spg12

Decomposition

Ba4(PtO3)3 Ba4Sm(PtO4)3 Ba3SrPtO6 Sr3NiPtO6 NiO Sm2O3

Computed at

2025-01-22 22:17:42

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: agm010366604).

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 agm010366604
data_agm010366604
_cell_length_a     7.05773
_cell_length_b     7.05773
_cell_length_c     7.40740
_cell_angle_alpha  75.39645
_cell_angle_beta   104.60355
_cell_angle_gamma  130.86475
_cell_volume       268.10159
_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 0.35477 0.64523 0.48071 1.00000
  Ba2 Ba 0.64523 0.35477 0.51929 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.81184 0.18816 0.12506 1.00000
  Sm2 Sm 0.18816 0.81184 0.87494 1.00000
  Ni1 Ni 0.90183 0.09817 0.77605 1.00000
  Ni2 Ni 0.09817 0.90183 0.22395 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  O1 O 0.20846 0.25187 0.28199 1.00000
  O2 O 0.79154 0.74813 0.71801 1.00000
  O3 O 0.25187 0.20846 0.71801 1.00000
  O4 O 0.74813 0.79154 0.28199 1.00000
  O5 O 0.83903 0.16097 0.48457 1.00000
  O6 O 0.16097 0.83903 0.51543 1.00000
  O7 O 0.93651 0.58379 0.12480 1.00000
  O8 O 0.06349 0.41621 0.87520 1.00000
  O9 O 0.58379 0.93651 0.87520 1.00000
  O10 O 0.41621 0.06349 0.12480 1.00000
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