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Ba3Sc2TaO9

Alexandria ALEX

Alex-ID: agm044155582 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba3Sc2TaO9
Alex-ID
agm044155582
Elements
4
Sites
30
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
438.39
ų
Cell a
13.2424
Å
Cell b
13.2424
Å
Cell c
13.2424
Å
α angle
154.23
°
β angle
154.23
°
γ angle
36.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sc2TaO9
Ba
6.00 · 20.0%
Sc
4.00 · 13.3%
Ta
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-3.4672
eV/atom
Corrected total energy
-253.8316
eV
Raw total energy
-241.1903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8021
Total magnetisation
1.7631
μB

Additional Information

Prototype ID

AB2C3D9_48_spg2

Decomposition

Ba3Sc4O9 BaO3 Ba2ScTaO6

Computed at

2024-11-16 18:10:22.312504

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: agm044155582).

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 agm044155582
data_agm044155582
_cell_length_a     13.24241
_cell_length_b     13.24241
_cell_length_c     13.24241
_cell_angle_alpha  154.22819
_cell_angle_beta   154.22819
_cell_angle_gamma  36.76801
_cell_volume       438.39011
_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 0.58204 0.08204 0.50000 1.00000
  Ba2 Ba 0.91796 0.41796 0.50000 1.00000
  Ba3 Ba 0.25000 0.75000 0.50000 1.00000
  Ba4 Ba 0.41796 0.91796 0.50000 1.00000
  Ba5 Ba 0.75000 0.25000 0.50000 1.00000
  Ba6 Ba 0.08204 0.58204 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.16606 0.16606 0.00000 1.00000
  Sc3 Sc 0.83394 0.83394 0.00000 1.00000
  Sc4 Sc 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.66706 0.66706 0.00000 1.00000
  Ta2 Ta 0.33294 0.33294 0.00000 1.00000
  O1 O 0.41288 0.41288 0.00000 1.00000
  O2 O 0.74725 0.74725 0.00000 1.00000
  O3 O 0.08487 0.08487 0.00000 1.00000
  O4 O 0.58712 0.58712 0.00000 1.00000
  O5 O 0.91513 0.91513 0.00000 1.00000
  O6 O 0.25275 0.25275 0.00000 1.00000
  O7 O 0.74892 0.25108 0.00000 1.00000
  O8 O 0.09059 0.57416 0.00000 1.00000
  O9 O 0.42584 0.90941 0.00000 1.00000
  O10 O 0.25108 0.74892 0.00000 1.00000
  O11 O 0.57416 0.09059 0.00000 1.00000
  O12 O 0.90941 0.42584 0.00000 1.00000
  O13 O 0.74892 0.74892 0.49785 1.00000
  O14 O 0.42584 0.42584 0.51643 1.00000
  O15 O 0.09059 0.09059 0.51643 1.00000
  O16 O 0.25108 0.25108 0.50215 1.00000
  O17 O 0.90941 0.90941 0.48357 1.00000
  O18 O 0.57416 0.57416 0.48357 1.00000
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