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Ba3TbTlO6

Alexandria ALEX

Alex-ID: agm010900565 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Ba3TbTlO6
Alex-ID
agm010900565
Elements
4
Sites
11
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
212.77
ų
Cell a
11.3417
Å
Cell b
11.3417
Å
Cell c
11.3417
Å
α angle
157.54
°
β angle
157.54
°
γ angle
31.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3TbTlO6
Ba
3.00 · 27.3%
Tb
1.00 · 9.1%
Tl
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
-2.7142
eV/atom
Corrected total energy
-72.3728
eV
Raw total energy
-68.1591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2240
eV
DOS at Fermi level
0.4098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_153_spg107

Decomposition

BaTb2O4 BaO Ba2Tl2O5

Computed at

2024-05-10 09:40:34.167989

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: agm010900565).

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 agm010900565
data_agm010900565
_cell_length_a     11.34170
_cell_length_b     11.34170
_cell_length_c     11.34170
_cell_angle_alpha  157.54003
_cell_angle_beta   157.54003
_cell_angle_gamma  31.97347
_cell_volume       212.76944
_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 0.49819 0.49819 0.00000 1.00000
  Ba2 Ba 0.68055 0.68055 0.00000 1.00000
  Ba3 Ba 0.31583 0.31583 0.00000 1.00000
  Tb1 Tb 0.89842 0.89842 0.00000 1.00000
  Tl1 Tl 0.10076 0.10076 0.00000 1.00000
  O1 O 0.91848 0.41848 0.50000 1.00000
  O2 O 0.41848 0.91848 0.50000 1.00000
  O3 O 0.08386 0.58386 0.50000 1.00000
  O4 O 0.58386 0.08386 0.50000 1.00000
  O5 O 0.80019 0.80019 0.00000 1.00000
  O6 O 0.20139 0.20139 0.00000 1.00000
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