Ba8SrCa3Ni8Sn2(PbO14)2

Alexandria ALEX

Alex-ID: agm010293226 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

Ba8SrCa3Ni8Sn2(PbO14)2

Alex-ID

agm010293226

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

798.80

Å³

Cell a

13.9485

Cell b

13.9485

Cell c

7.9096

α angle

73.64

β angle

73.64

γ angle

132.93

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba8SrCa3Ni8Sn2(PbO14)2

8.00 · 15.4%

1.00 · 1.9%

3.00 · 5.8%

8.00 · 15.4%

2.00 · 3.8%

28.00 · 53.8%

Energy & Stability

Energy above hull

0.1091

eV/atom

Formation energy

-2.0354

eV/atom

Corrected total energy

-329.4403

Raw total energy

-292.4641

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0453

DOS at Fermi level

7.2666

Total magnetisation

12.1454

μB

Additional Information

Prototype ID

AB2C2D3E8F8G28_0_spg69

Decomposition

Sr2PbO4 Ba2PbO4 Ba3CaPbO6 NiO Ba2SnO4 CaO

Computed at

2024-05-31 19:53:30.748749

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: agm010293226).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010293226
data_agm010293226
_cell_length_a     13.94852
_cell_length_b     13.94852
_cell_length_c     7.90960
_cell_angle_alpha  73.64322
_cell_angle_beta   73.64322
_cell_angle_gamma  132.93038
_cell_volume       798.80373
_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 0.87688 0.59492 0.53799 1.00000
  Ba2 Ba 0.37426 0.09033 0.04168 1.00000
  Ba3 Ba 0.87551 0.59146 0.04017 1.00000
  Ba4 Ba 0.37712 0.09402 0.53708 1.00000
  Ba5 Ba 0.09402 0.37712 0.53708 1.00000
  Ba6 Ba 0.59146 0.87551 0.04017 1.00000
  Ba7 Ba 0.09033 0.37426 0.04168 1.00000
  Ba8 Ba 0.59492 0.87688 0.53799 1.00000
  Sr1 Sr 0.22983 0.22983 0.54118 1.00000
  Ca1 Ca 0.22778 0.22778 0.05083 1.00000
  Ca2 Ca 0.73743 0.73743 0.03178 1.00000
  Ca3 Ca 0.73744 0.73744 0.54057 1.00000
  Ni1 Ni 0.05788 0.90691 0.54075 1.00000
  Ni2 Ni 0.54791 0.42134 0.03766 1.00000
  Ni3 Ni 0.04477 0.91818 0.04396 1.00000
  Ni4 Ni 0.55804 0.41061 0.54076 1.00000
  Ni5 Ni 0.41061 0.55804 0.54076 1.00000
  Ni6 Ni 0.91818 0.04477 0.04396 1.00000
  Ni7 Ni 0.42134 0.54791 0.03766 1.00000
  Ni8 Ni 0.90691 0.05788 0.54075 1.00000
  Sn1 Sn 0.24635 0.74632 0.96657 1.00000
  Sn2 Sn 0.74632 0.24635 0.96657 1.00000
  Pb1 Pb 0.72334 0.22372 0.53807 1.00000
  Pb2 Pb 0.22372 0.72334 0.53807 1.00000
  O1 O 0.13888 0.82898 0.53951 1.00000
  O2 O 0.65396 0.29783 0.07353 1.00000
  O3 O 0.15254 0.79616 0.07578 1.00000
  O4 O 0.63715 0.33170 0.53988 1.00000
  O5 O 0.33170 0.63715 0.53988 1.00000
  O6 O 0.79616 0.15254 0.07578 1.00000
  O7 O 0.29783 0.65396 0.07353 1.00000
  O8 O 0.82898 0.13888 0.53951 1.00000
  O9 O 0.97725 0.47674 0.62691 1.00000
  O10 O 0.58250 0.08290 0.93090 1.00000
  O11 O 0.08290 0.58250 0.93090 1.00000
  O12 O 0.47674 0.97725 0.62691 1.00000
  O13 O 0.79127 0.66931 0.79222 1.00000
  O14 O 0.30054 0.17468 0.27991 1.00000
  O15 O 0.80243 0.68079 0.28295 1.00000
  O16 O 0.28564 0.15907 0.80707 1.00000
  O17 O 0.04153 0.91988 0.29054 1.00000
  O18 O 0.54577 0.42298 0.79879 1.00000
  O19 O 0.04107 0.91391 0.80096 1.00000
  O20 O 0.55089 0.42474 0.27472 1.00000
  O21 O 0.15907 0.28564 0.80707 1.00000
  O22 O 0.68079 0.80243 0.28295 1.00000
  O23 O 0.17468 0.30054 0.27991 1.00000
  O24 O 0.66931 0.79127 0.79222 1.00000
  O25 O 0.42474 0.55089 0.27472 1.00000
  O26 O 0.91391 0.04107 0.80096 1.00000
  O27 O 0.42298 0.54577 0.79879 1.00000
  O28 O 0.91988 0.04153 0.29054 1.00000

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