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Ba2Ti2AlTlO7

Alexandria ALEX

Alex-ID: agm005236836 · Space group: Cm (#8)

Basic Information

Formula
Ba2Ti2AlTlO7
Alex-ID
agm005236836
Elements
5
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
214.70
ų
Cell a
3.8443
Å
Cell b
3.8443
Å
Cell c
14.5670
Å
α angle
87.42
°
β angle
87.42
°
γ angle
87.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ti2AlTlO7
Ba
2.00 · 15.4%
Ti
2.00 · 15.4%
Al
1.00 · 7.7%
Tl
1.00 · 7.7%
O
7.00 · 53.8%

Energy & Stability

Energy above hull
0.4267
eV/atom
Formation energy
-2.7414
eV/atom
Corrected total energy
-96.0931
eV
Raw total energy
-91.1770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.6757
Total magnetisation
1.3646
μB

Additional Information

Prototype ID

ABC2D2E7_48_spg8

Decomposition

TiO BaAl2O4 BaTiO3 Tl

Computed at

2023-05-06 14:05:20.822702

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: agm005236836).

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 agm005236836
data_agm005236836
_cell_length_a     3.84429
_cell_length_b     3.84429
_cell_length_c     14.56701
_cell_angle_alpha  87.41532
_cell_angle_beta   87.41532
_cell_angle_gamma  87.82645
_cell_volume       214.70280
_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 0.52848 0.52848 0.82969 1.00000
  Ba2 Ba 0.47253 0.47253 0.16970 1.00000
  Ti1 Ti 0.07200 0.07200 0.62349 1.00000
  Ti2 Ti 0.92075 0.92075 0.37620 1.00000
  Al1 Al 0.49613 0.49613 0.49978 1.00000
  Tl1 Tl 0.99984 0.99984 0.99977 1.00000
  O1 O 0.04066 0.04066 0.74501 1.00000
  O2 O 0.12002 0.58632 0.58129 1.00000
  O3 O 0.58632 0.12002 0.58129 1.00000
  O4 O 0.40663 0.87320 0.41850 1.00000
  O5 O 0.53909 0.53909 0.99967 1.00000
  O6 O 0.87320 0.40663 0.41850 1.00000
  O7 O 0.95100 0.95100 0.25468 1.00000
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