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Ba2CaNi3(SnO4)2

Alexandria ALEX

Alex-ID: agm010735306 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba2CaNi3(SnO4)2
Alex-ID
agm010735306
Elements
5
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
247.54
ų
Cell a
3.8335
Å
Cell b
3.8335
Å
Cell c
16.8440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CaNi3(SnO4)2
Ba
2.00 · 12.5%
Ca
1.00 · 6.3%
Ni
3.00 · 18.8%
Sn
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4912
eV/atom
Formation energy
-1.6572
eV/atom
Corrected total energy
-97.3862
eV
Raw total energy
-85.2759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
1.0842
Total magnetisation
4.8908
μB

Additional Information

Prototype ID

AB2C2D3E8_5_spg123

Decomposition

Ba4Sn3O10 Ca2SnO4 NiO Ni

Computed at

2024-07-12 21:13:27.206460

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: agm010735306).

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 agm010735306
data_agm010735306
_cell_length_a     3.83352
_cell_length_b     3.83352
_cell_length_c     16.84402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.53761
_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 0.00000 0.00000 0.77983 1.00000
  Ba2 Ba 0.00000 0.00000 0.22017 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.90551 1.00000
  Ni3 Ni 0.50000 0.50000 0.09449 1.00000
  Sn1 Sn 0.50000 0.50000 0.38886 1.00000
  Sn2 Sn 0.50000 0.50000 0.61114 1.00000
  O1 O 0.00000 0.50000 0.90615 1.00000
  O2 O 0.50000 0.00000 0.09385 1.00000
  O3 O 0.00000 0.50000 0.09385 1.00000
  O4 O 0.50000 0.00000 0.90615 1.00000
  O5 O 0.00000 0.00000 0.38872 1.00000
  O6 O 0.50000 0.50000 0.73035 1.00000
  O7 O 0.50000 0.50000 0.26965 1.00000
  O8 O 0.00000 0.00000 0.61128 1.00000
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