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Ba4Zr(SnO4)3

Alexandria ALEX

Alex-ID: agm045289064 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Ba4Zr(SnO4)3
Alex-ID
agm045289064
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
297.02
ų
Cell a
7.2801
Å
Cell b
7.2801
Å
Cell c
7.2801
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Zr(SnO4)3
Ba
4.00 · 20.0%
Zr
1.00 · 5.0%
Sn
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8686
eV/atom
Corrected total energy
-145.1186
eV
Raw total energy
-136.6911
eV

Electronic Structure

Indirect band gap
2.1754
eV
Direct band gap
2.2532
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_0_spg155

Decomposition

Ba4Zr(SnO4)3

Computed at

2024-11-08 03:54:59.698638

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: agm045289064).

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 agm045289064
data_agm045289064
_cell_length_a     7.28009
_cell_length_b     7.28009
_cell_length_c     7.28009
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       297.02226
_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 0.50000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Ba3 Ba 0.00000 0.00000 0.50000 1.00000
  Ba4 Ba 0.50000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.00000 0.50000 1.00000
  Sn3 Sn 0.00000 0.50000 0.50000 1.00000
  O1 O 0.25000 0.75000 0.50000 1.00000
  O2 O 0.74830 0.74830 0.00000 1.00000
  O3 O 0.25170 0.25170 0.00000 1.00000
  O4 O 0.75000 0.25000 0.50000 1.00000
  O5 O 0.25170 0.00000 0.25170 1.00000
  O6 O 0.74830 0.00000 0.74830 1.00000
  O7 O 0.25000 0.50000 0.75000 1.00000
  O8 O 0.75000 0.50000 0.25000 1.00000
  O9 O 0.50000 0.75000 0.25000 1.00000
  O10 O 0.00000 0.74830 0.74830 1.00000
  O11 O 0.50000 0.25000 0.75000 1.00000
  O12 O 0.00000 0.25170 0.25170 1.00000
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