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HEAS Data Platform · Materials Science Database

BaTi4ZnO8

Alexandria ALEX

Alex-ID: agm005274451 · Space group: P-31m (#162)

Basic Information

Formula
BaTi4ZnO8
Alex-ID
agm005274451
Elements
4
Sites
14
Space group
P-31m (#162)
Crystal system
trigonal
Volume
290.28
ų
Cell a
5.7742
Å
Cell b
5.7742
Å
Cell c
10.0533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTi4ZnO8
Ba
1.00 · 7.1%
Ti
4.00 · 28.6%
Zn
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2714
eV/atom
Formation energy
-2.9413
eV/atom
Corrected total energy
-115.6249
eV
Raw total energy
-110.0066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1221
eV
DOS at Fermi level
4.3501
Total magnetisation
2.0821
μB

Additional Information

Prototype ID

ABC4D8_109_spg162

Decomposition

BaTi11O20 Ba2Ti6O13 Ba2Ti13O22 Zn

Computed at

2023-05-06 20:21:51.144235

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: agm005274451).

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 agm005274451
data_agm005274451
_cell_length_a     5.77420
_cell_length_b     5.77420
_cell_length_c     10.05330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       290.28350
_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
  Ti1 Ti 0.33333 0.66667 0.81495 1.00000
  Ti2 Ti 0.66667 0.33333 0.81495 1.00000
  Ti3 Ti 0.33333 0.66667 0.18505 1.00000
  Ti4 Ti 0.66667 0.33333 0.18505 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.36474 0.36474 0.78229 1.00000
  O2 O 0.63526 0.00000 0.78229 1.00000
  O3 O 0.00000 0.63526 0.78229 1.00000
  O4 O 0.63526 0.63526 0.21771 1.00000
  O5 O 0.00000 0.36474 0.21771 1.00000
  O6 O 0.36474 0.00000 0.21771 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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