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Ba2Ti3Tl2O10

Alexandria ALEX

Alex-ID: agm005238212 · Space group: P1 (#1)

Basic Information

Formula
Ba2Ti3Tl2O10
Alex-ID
agm005238212
Elements
4
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
278.48
ų
Cell a
3.8730
Å
Cell b
4.4820
Å
Cell c
16.1707
Å
α angle
93.19
°
β angle
96.47
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ti3Tl2O10
Ba
2.00 · 11.8%
Ti
3.00 · 17.6%
Tl
2.00 · 11.8%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.1508
eV/atom
Formation energy
-2.7827
eV/atom
Corrected total energy
-129.1507
eV
Raw total energy
-122.1278
eV

Electronic Structure

Indirect band gap
1.1418
eV
Direct band gap
1.6139
eV
DOS at Fermi level
-0.0083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D10_38_spg1

Decomposition

TiTl2O3 BaTi2O5 BaTiO3 Tl2O3

Computed at

2023-05-07 14:30:21.004398

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: agm005238212).

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 agm005238212
data_agm005238212
_cell_length_a     3.87304
_cell_length_b     4.48195
_cell_length_c     16.17065
_cell_angle_alpha  93.19443
_cell_angle_beta   96.47105
_cell_angle_gamma  89.84517
_cell_volume       278.47914
_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 0.97784 0.75327 0.24242 1.00000
  Ba2 Ba 0.25911 0.30483 0.73460 1.00000
  Ti1 Ti 0.82888 0.85011 0.85262 1.00000
  Ti2 Ti 0.42307 0.22402 0.12627 1.00000
  Ti3 Ti 0.84811 0.38849 0.98735 1.00000
  Tl1 Tl 0.04295 0.24296 0.45789 1.00000
  Tl2 Tl 0.69520 0.76857 0.58998 1.00000
  O1 O 0.81181 0.26785 0.86456 1.00000
  O2 O 0.72719 0.78908 0.72942 1.00000
  O3 O 0.29005 0.79313 0.84206 1.00000
  O4 O 0.74560 0.26709 0.58970 1.00000
  O5 O 0.36560 0.31421 0.00166 1.00000
  O6 O 0.91493 0.31891 0.10858 1.00000
  O7 O 0.47705 0.33499 0.23981 1.00000
  O8 O 0.42714 0.83567 0.13459 1.00000
  O9 O 0.17035 0.75102 0.52251 1.00000
  O10 O 0.84465 0.77709 0.96900 1.00000
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