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Ba3AcTa2O9

Alexandria ALEX

Alex-ID: agm042944243 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ba3AcTa2O9
Alex-ID
agm042944243
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
248.64
ų
Cell a
6.0239
Å
Cell b
6.0239
Å
Cell c
7.9120
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3AcTa2O9
Ba
3.00 · 20.0%
Ac
1.00 · 6.7%
Ta
2.00 · 13.3%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-3.3592
eV/atom
Corrected total energy
-128.5937
eV
Raw total energy
-122.2731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_71_spg8

Decomposition

Ac3TaO7 Ba4Ta2O9 Ac2O3 Ta

Computed at

2024-12-04 06:38:18

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: agm042944243).

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 agm042944243
data_agm042944243
_cell_length_a     6.02393
_cell_length_b     6.02393
_cell_length_c     7.91201
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       248.64328
_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 0.33333 0.66667 0.71584 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.66667 0.33333 0.28416 1.00000
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.33333 0.66667 0.15764 1.00000
  Ta2 Ta 0.66667 0.33333 0.84236 1.00000
  O1 O 0.82367 0.17633 0.70644 1.00000
  O2 O 0.82367 0.64735 0.70644 1.00000
  O3 O 0.35265 0.17633 0.70644 1.00000
  O4 O 0.64735 0.82367 0.29356 1.00000
  O5 O 0.17633 0.35265 0.29356 1.00000
  O6 O 0.17633 0.82367 0.29356 1.00000
  O7 O 0.50000 0.00000 0.00000 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
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