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HEAS Data Platform · Materials Science Database

Ba2TlSb2O7

Alexandria ALEX

Alex-ID: agm005244261 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba2TlSb2O7
Alex-ID
agm005244261
Elements
4
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
211.30
ų
Cell a
3.9770
Å
Cell b
3.9770
Å
Cell c
13.3591
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TlSb2O7
Ba
2.00 · 16.7%
Tl
1.00 · 8.3%
Sb
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.3338
eV/atom
Formation energy
-1.9672
eV/atom
Corrected total energy
-72.7702
eV
Raw total energy
-67.8542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_99_spg123

Decomposition

Ba4Sb2O9 Ba(SbO3)2 Tl

Computed at

2023-05-05 08:08:11.397967

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: agm005244261).

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 agm005244261
data_agm005244261
_cell_length_a     3.97703
_cell_length_b     3.97703
_cell_length_c     13.35909
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.29729
_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 0.50000 0.50000 0.69437 1.00000
  Ba2 Ba 0.50000 0.50000 0.30563 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.88730 1.00000
  Sb2 Sb 0.00000 0.00000 0.11270 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.00000 0.50000 0.85164 1.00000
  O3 O 0.50000 0.00000 0.85164 1.00000
  O4 O 0.00000 0.50000 0.14836 1.00000
  O5 O 0.50000 0.00000 0.14836 1.00000
  O6 O 0.00000 0.00000 0.65880 1.00000
  O7 O 0.00000 0.00000 0.34120 1.00000
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