Navigation

HEAS Data Platform · Materials Science Database

Ba2Th(TeO)2

Alexandria ALEX

Alex-ID: agm004540468 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba2Th(TeO)2
Alex-ID
agm004540468
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
202.03
ų
Cell a
4.6974
Å
Cell b
4.6974
Å
Cell c
9.7397
Å
α angle
103.95
°
β angle
103.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Th(TeO)2
Ba
2.00 · 28.6%
Th
1.00 · 14.3%
Te
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2736
eV/atom
Formation energy
-2.6218
eV/atom
Corrected total energy
-45.8206
eV
Raw total energy
-44.4160
eV

Electronic Structure

Indirect band gap
1.7679
eV
Direct band gap
1.8996
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

BaTe ThO2

Computed at

2022-06-22 23:46:04.863418

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: agm004540468).

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 agm004540468
data_agm004540468
_cell_length_a     4.69738
_cell_length_b     4.69738
_cell_length_c     9.73971
_cell_angle_alpha  103.95416
_cell_angle_beta   103.95416
_cell_angle_gamma  90.00000
_cell_volume       202.02662
_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 0.37425 0.37425 0.74850 1.00000
  Ba2 Ba 0.62575 0.62575 0.25150 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.17491 0.17491 0.34982 1.00000
  Te2 Te 0.82509 0.82509 0.65018 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
Get direct link