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HEAS Data Platform · Materials Science Database

Ba2TaAsO6

Alexandria ALEX

Alex-ID: agm002174397 · Space group: Cm (#8)

Basic Information

Formula
Ba2TaAsO6
Alex-ID
agm002174397
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
160.54
ų
Cell a
5.9658
Å
Cell b
5.8825
Å
Cell c
6.1711
Å
α angle
89.99
°
β angle
117.03
°
γ angle
119.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TaAsO6
As
1.00 · 10.0%
Ba
2.00 · 20.0%
O
6.00 · 60.0%
Ta
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-2.9178
eV/atom
Corrected total energy
-79.2749
eV
Raw total energy
-75.0612
eV

Electronic Structure

Indirect band gap
2.9597
eV
Direct band gap
3.1914
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

BaTa2O6 Ba3(AsO4)2 Ba5Ta4O15 As

Computed at

2018-06-08 22:48:47

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: agm002174397).

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 agm002174397
data_agm002174397
_cell_length_a     5.96576
_cell_length_b     5.88252
_cell_length_c     6.17106
_cell_angle_alpha  89.98919
_cell_angle_beta   117.02956
_cell_angle_gamma  119.60456
_cell_volume       160.53793
_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
  As1 As 0.92686 0.96360 0.91503 1.00000
  Ba1 Ba 0.46675 0.23324 0.72613 1.00000
  Ba2 Ba 0.47243 0.73552 0.23083 1.00000
  O1 O 0.93603 0.21800 0.71960 1.00000
  O2 O 0.09836 0.78346 0.34131 1.00000
  O3 O 0.52265 0.76144 0.80498 1.00000
  O4 O 0.09651 0.31221 0.34178 1.00000
  O5 O 0.56797 0.28377 0.22871 1.00000
  O6 O 0.93425 0.71993 0.71661 1.00000
  Ta1 Ta 0.97819 0.48883 0.47502 1.00000
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