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Ba2SrSm3(NiO5)2

Alexandria ALEX

Alex-ID: agm010720073 · Space group: C2 (#5)

Basic Information

Formula
Ba2SrSm3(NiO5)2
Alex-ID
agm010720073
Elements
5
Sites
18
Space group
C2 (#5)
Crystal system
monoclinic
Volume
264.88
ų
Cell a
6.8201
Å
Cell b
6.8201
Å
Cell c
7.0749
Å
α angle
77.42
°
β angle
77.42
°
γ angle
117.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrSm3(NiO5)2
Ba
2.00 · 11.1%
Sr
1.00 · 5.6%
Sm
3.00 · 16.7%
Ni
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-2.8249
eV/atom
Corrected total energy
-131.7029
eV
Raw total energy
-120.3520
eV

Electronic Structure

Indirect band gap
0.0935
eV
Direct band gap
0.1016
eV
DOS at Fermi level
0.7882
Total magnetisation
2.9789
μB

Additional Information

Prototype ID

AB2C2D3E10_29_spg5

Decomposition

Ba5Sm8Ni4O21 Ba2SrSm2Ni3O10 Ba3SrO8 SrO Sm2O3

Computed at

2024-11-17 05:44:02.955220

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: agm010720073).

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 agm010720073
data_agm010720073
_cell_length_a     6.82010
_cell_length_b     6.82010
_cell_length_c     7.07490
_cell_angle_alpha  77.41787
_cell_angle_beta   77.41787
_cell_angle_gamma  117.51106
_cell_volume       264.88037
_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 0.99895 0.50040 0.74934 1.00000
  Ba2 Ba 0.49960 0.00105 0.25066 1.00000
  Sr1 Sr 0.54286 0.45714 0.50000 1.00000
  Sm1 Sm 0.04619 0.95381 0.00000 1.00000
  Sm2 Sm 0.95566 0.04434 0.50000 1.00000
  Sm3 Sm 0.45595 0.54405 0.00000 1.00000
  Ni1 Ni 0.99944 0.50103 0.24938 1.00000
  Ni2 Ni 0.49897 0.00056 0.75062 1.00000
  O1 O 0.99198 0.77796 0.35961 1.00000
  O2 O 0.47052 0.25036 0.88429 1.00000
  O3 O 0.52293 0.74987 0.63935 1.00000
  O4 O 0.02650 0.23703 0.12679 1.00000
  O5 O 0.25013 0.47707 0.36065 1.00000
  O6 O 0.76297 0.97350 0.87321 1.00000
  O7 O 0.22204 0.00802 0.64039 1.00000
  O8 O 0.74964 0.52948 0.11571 1.00000
  O9 O 0.75354 0.24646 0.50000 1.00000
  O10 O 0.25213 0.74787 0.00000 1.00000
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