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Ba2Sr2MgTi3O12

Alexandria ALEX

Alex-ID: agm010795415 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Sr2MgTi3O12
Alex-ID
agm010795415
Elements
5
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
261.95
ų
Cell a
9.8422
Å
Cell b
9.8422
Å
Cell c
9.8422
Å
α angle
33.73
°
β angle
33.73
°
γ angle
33.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr2MgTi3O12
Ba
2.00 · 10.0%
Sr
2.00 · 10.0%
Mg
1.00 · 5.0%
Ti
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-3.2435
eV/atom
Corrected total energy
-156.8733
eV
Raw total energy
-148.4458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7032
Total magnetisation
1.4959
μB

Additional Information

Prototype ID

AB2C2D3E12_27_spg1

Decomposition

BaTiO3 BaO4 SrTiO3 Ba2TiO4 MgO

Computed at

2024-04-22 23:50:54.401727

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: agm010795415).

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 agm010795415
data_agm010795415
_cell_length_a     9.84221
_cell_length_b     9.84221
_cell_length_c     9.84221
_cell_angle_alpha  33.73199
_cell_angle_beta   33.73199
_cell_angle_gamma  33.73199
_cell_volume       261.94819
_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 0.37574 0.37574 0.37574 1.00000
  Ba2 Ba 0.62426 0.62426 0.62426 1.00000
  Sr1 Sr 0.87457 0.87457 0.87457 1.00000
  Sr2 Sr 0.12543 0.12543 0.12543 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.24526 0.24526 0.24526 1.00000
  Ti3 Ti 0.75474 0.75474 0.75474 1.00000
  O1 O 0.88844 0.36923 0.36923 1.00000
  O2 O 0.63143 0.12169 0.12169 1.00000
  O3 O 0.11156 0.63077 0.63077 1.00000
  O4 O 0.36857 0.87831 0.87831 1.00000
  O5 O 0.63077 0.63077 0.11156 1.00000
  O6 O 0.36923 0.36923 0.88844 1.00000
  O7 O 0.87831 0.87831 0.36857 1.00000
  O8 O 0.12169 0.12169 0.63143 1.00000
  O9 O 0.63077 0.11156 0.63077 1.00000
  O10 O 0.36923 0.88844 0.36923 1.00000
  O11 O 0.87831 0.36857 0.87831 1.00000
  O12 O 0.12169 0.63143 0.12169 1.00000
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