Ba3Al2(TeO3)6
Alexandria ALEXAlex-ID: agm009499366 · Space group: R-3c (#167)
Basic Information
Formula
Ba3Al2(TeO3)6
Alex-ID
agm009499366
Elements
4
Sites
58
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,022.78
ų
Cell a
14.5730
Å
Cell b
14.5730
Å
Cell c
14.5730
Å
α angle
37.38
°
β angle
37.38
°
γ angle
37.38
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba3Al2(TeO3)6
Ba
6.00 · 10.3%
Al
4.00 · 6.9%
Te
12.00 · 20.7%
O
36.00 · 62.1%
Energy & Stability
Energy above hull
0.0262
eV/atom
Formation energy
-2.2663
eV/atom
Corrected total energy
-374.1597
eV
Raw total energy
-348.8773
eV
Electronic Structure
Indirect band gap
3.1435
eV
Direct band gap
3.2107
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C6D18_0_spg167
Decomposition
BaTe4O9 Ba3Te4O11 Al2O3
Computed at
2024-09-21 00:29:04.438068
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: agm009499366).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009499366
data_agm009499366
_cell_length_a 14.57299
_cell_length_b 14.57299
_cell_length_c 14.57299
_cell_angle_alpha 37.38018
_cell_angle_beta 37.38018
_cell_angle_gamma 37.38018
_cell_volume 1022.77839
_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 0.66593 0.25000 0.83407 1.00000
Ba2 Ba 0.25000 0.83407 0.66593 1.00000
Ba3 Ba 0.33407 0.75000 0.16593 1.00000
Ba4 Ba 0.75000 0.16593 0.33407 1.00000
Ba5 Ba 0.16593 0.33407 0.75000 1.00000
Ba6 Ba 0.83407 0.66593 0.25000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
Al2 Al 0.50000 0.50000 0.50000 1.00000
Al3 Al 0.25000 0.25000 0.25000 1.00000
Al4 Al 0.75000 0.75000 0.75000 1.00000
Te1 Te 0.58067 0.04333 0.29750 1.00000
Te2 Te 0.70250 0.41933 0.95667 1.00000
Te3 Te 0.45667 0.91933 0.20250 1.00000
Te4 Te 0.29750 0.58067 0.04333 1.00000
Te5 Te 0.91933 0.20250 0.45667 1.00000
Te6 Te 0.04333 0.29750 0.58067 1.00000
Te7 Te 0.54333 0.08067 0.79750 1.00000
Te8 Te 0.95667 0.70250 0.41933 1.00000
Te9 Te 0.79750 0.54333 0.08067 1.00000
Te10 Te 0.41933 0.95667 0.70250 1.00000
Te11 Te 0.08067 0.79750 0.54333 1.00000
Te12 Te 0.20250 0.45667 0.91933 1.00000
O1 O 0.94101 0.06598 0.64871 1.00000
O2 O 0.83728 0.52756 0.80143 1.00000
O3 O 0.35129 0.05899 0.93402 1.00000
O4 O 0.56598 0.44101 0.14871 1.00000
O5 O 0.13859 0.80823 0.96471 1.00000
O6 O 0.69177 0.36141 0.53529 1.00000
O7 O 0.43402 0.55899 0.85129 1.00000
O8 O 0.47244 0.19857 0.16272 1.00000
O9 O 0.55899 0.85129 0.43402 1.00000
O10 O 0.46471 0.30823 0.63859 1.00000
O11 O 0.69857 0.97244 0.66272 1.00000
O12 O 0.33728 0.30143 0.02756 1.00000
O13 O 0.19177 0.03529 0.86141 1.00000
O14 O 0.52756 0.80143 0.83728 1.00000
O15 O 0.80823 0.96471 0.13859 1.00000
O16 O 0.97244 0.66272 0.69857 1.00000
O17 O 0.05899 0.93402 0.35129 1.00000
O18 O 0.96471 0.13859 0.80823 1.00000
O19 O 0.86141 0.19177 0.03529 1.00000
O20 O 0.64871 0.94101 0.06598 1.00000
O21 O 0.44101 0.14871 0.56598 1.00000
O22 O 0.19857 0.16272 0.47244 1.00000
O23 O 0.93402 0.35129 0.05899 1.00000
O24 O 0.14871 0.56598 0.44101 1.00000
O25 O 0.30143 0.02756 0.33728 1.00000
O26 O 0.02756 0.33728 0.30143 1.00000
O27 O 0.16272 0.47244 0.19857 1.00000
O28 O 0.53529 0.69177 0.36141 1.00000
O29 O 0.06598 0.64871 0.94101 1.00000
O30 O 0.63859 0.46471 0.30823 1.00000
O31 O 0.85129 0.43402 0.55899 1.00000
O32 O 0.30823 0.63859 0.46471 1.00000
O33 O 0.66272 0.69857 0.97244 1.00000
O34 O 0.80143 0.83728 0.52756 1.00000
O35 O 0.36141 0.53529 0.69177 1.00000
O36 O 0.03529 0.86141 0.19177 1.00000
