Navigation

HEAS Data Platform · Materials Science Database

Ba2TbTlO6

Alexandria ALEX

Alex-ID: agm004941018 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ba2TbTlO6
Alex-ID
agm004941018
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
169.49
ų
Cell a
6.2071
Å
Cell b
6.2072
Å
Cell c
6.2134
Å
α angle
60.04
°
β angle
60.04
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TbTlO6
Ba
2.00 · 20.0%
Tb
1.00 · 10.0%
Tl
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1330
eV/atom
Formation energy
-2.4083
eV/atom
Corrected total energy
-64.6758
eV
Raw total energy
-60.4621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
6.8026
Total magnetisation
1.5350
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

BaO3 BaTb2O4 Ba2Tl2O5

Computed at

2023-01-14 20:18:38.174009

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: agm004941018).

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 agm004941018
data_agm004941018
_cell_length_a     6.20713
_cell_length_b     6.20716
_cell_length_c     6.21344
_cell_angle_alpha  60.04086
_cell_angle_beta   60.04338
_cell_angle_gamma  90.00527
_cell_volume       169.48592
_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 0.25003 0.74998 0.50000 1.00000
  Ba2 Ba 0.74997 0.25002 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  O1 O 0.25132 0.74869 0.99999 1.00000
  O2 O 0.74858 0.74858 0.00014 1.00000
  O3 O 0.25098 0.25097 0.49813 1.00000
  O4 O 0.74868 0.25131 0.00001 1.00000
  O5 O 0.25142 0.25142 0.99986 1.00000
  O6 O 0.74902 0.74903 0.50187 1.00000
Get direct link