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BaMgTi4O8

Alexandria ALEX

Alex-ID: agm005282303 · Space group: P-31m (#162)

Alexandria Database API

Basic Information

Formula
BaMgTi4O8
Alex-ID
agm005282303
Elements
4
Sites
14
Space group
P-31m (#162)
Crystal system
trigonal
Volume
188.83
ų
Cell a
5.3965
Å
Cell b
5.3965
Å
Cell c
7.4869
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMgTi4O8
Ba
1.00 · 7.1%
Mg
1.00 · 7.1%
Ti
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2187
eV/atom
Formation energy
-3.0800
eV/atom
Corrected total energy
-117.8821
eV
Raw total energy
-112.2638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
9.5892
Total magnetisation
1.7357
μB

Additional Information

Prototype ID

ABC4D8_40_spg162

Decomposition

Ba2Ti13O22 BaTiO3 MgO TiO

Computed at

2023-05-06 20:07:50.512045

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: agm005282303).

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 agm005282303
data_agm005282303
_cell_length_a     5.39652
_cell_length_b     5.39652
_cell_length_c     7.48691
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       188.82528
_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 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Ti1 Ti 0.33333 0.66667 0.74721 1.00000
  Ti2 Ti 0.66667 0.33333 0.74721 1.00000
  Ti3 Ti 0.33333 0.66667 0.25279 1.00000
  Ti4 Ti 0.66667 0.33333 0.25279 1.00000
  O1 O 0.31623 0.31623 0.67281 1.00000
  O2 O 0.68377 0.00000 0.67281 1.00000
  O3 O 0.00000 0.68377 0.67281 1.00000
  O4 O 0.68377 0.68377 0.32719 1.00000
  O5 O 0.00000 0.31623 0.32719 1.00000
  O6 O 0.31623 0.00000 0.32719 1.00000
  O7 O 0.33333 0.66667 0.00000 1.00000
  O8 O 0.66667 0.33333 0.00000 1.00000
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