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HEAS Data Platform · Materials Science Database

Ba9Ta2In10(SiO7)6

Alexandria ALEX

Alex-ID: agm010642976 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Ba9Ta2In10(SiO7)6
Alex-ID
agm010642976
Elements
5
Sites
69
Space group
R3 (#146)
Crystal system
trigonal
Volume
1,107.53
ų
Cell a
10.3755
Å
Cell b
10.3755
Å
Cell c
10.3755
Å
α angle
94.19
°
β angle
94.19
°
γ angle
94.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba9Ta2In10(SiO7)6
Ba
9.00 · 13.0%
Ta
2.00 · 2.9%
In
10.00 · 14.5%
Si
6.00 · 8.7%
O
42.00 · 60.9%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-2.8096
eV/atom
Corrected total energy
-503.3488
eV
Raw total energy
-473.8526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
60.6700
Total magnetisation
2.3394
μB

Additional Information

Prototype ID

A2B6C9D10E42_0_spg146

Decomposition

BaTa2O6 Ba2TaInO6 BaSiO3 BaO10 In2O3

Computed at

2024-12-23 03:17:53

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: agm010642976).

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 agm010642976
data_agm010642976
_cell_length_a     10.37549
_cell_length_b     10.37549
_cell_length_c     10.37549
_cell_angle_alpha  94.18574
_cell_angle_beta   94.18574
_cell_angle_gamma  94.18574
_cell_volume       1107.53073
_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 0.85753 0.86009 0.30322 1.00000
  Ba2 Ba 0.52493 0.51860 0.96044 1.00000
  Ba3 Ba 0.19104 0.19963 0.61914 1.00000
  Ba4 Ba 0.96044 0.52493 0.51860 1.00000
  Ba5 Ba 0.61914 0.19104 0.19963 1.00000
  Ba6 Ba 0.30322 0.85753 0.86009 1.00000
  Ba7 Ba 0.86009 0.30322 0.85753 1.00000
  Ba8 Ba 0.51860 0.96044 0.52493 1.00000
  Ba9 Ba 0.19963 0.61914 0.19104 1.00000
  Ta1 Ta 0.66640 0.66640 0.66640 1.00000
  Ta2 Ta 0.33402 0.33402 0.33402 1.00000
  In1 In 0.59682 0.57808 0.35058 1.00000
  In2 In 0.22607 0.24692 0.00320 1.00000
  In3 In 0.92330 0.91384 0.68429 1.00000
  In4 In 0.68429 0.92330 0.91384 1.00000
  In5 In 0.35058 0.59682 0.57808 1.00000
  In6 In 0.00320 0.22607 0.24692 1.00000
  In7 In 0.91384 0.68429 0.92330 1.00000
  In8 In 0.57808 0.35058 0.59682 1.00000
  In9 In 0.24692 0.00320 0.22607 1.00000
  In10 In 0.99846 0.99846 0.99846 1.00000
  Si1 Si 0.49718 0.81620 0.15692 1.00000
  Si2 Si 0.15692 0.49718 0.81620 1.00000
  Si3 Si 0.81620 0.15692 0.49718 1.00000
  Si4 Si 0.85132 0.50498 0.17889 1.00000
  Si5 Si 0.50498 0.17889 0.85132 1.00000
  Si6 Si 0.17889 0.85132 0.50498 1.00000
  O1 O 0.59005 0.91763 0.25629 1.00000
  O2 O 0.25629 0.59005 0.91763 1.00000
  O3 O 0.91763 0.25629 0.59005 1.00000
  O4 O 0.74644 0.41261 0.08238 1.00000
  O5 O 0.41261 0.08238 0.74644 1.00000
  O6 O 0.08238 0.74644 0.41261 1.00000
  O7 O 0.94731 0.60323 0.10091 1.00000
  O8 O 0.60212 0.28556 0.78364 1.00000
  O9 O 0.26785 0.95054 0.42281 1.00000
  O10 O 0.78364 0.60212 0.28556 1.00000
  O11 O 0.42281 0.26785 0.95054 1.00000
  O12 O 0.10091 0.94731 0.60323 1.00000
  O13 O 0.95054 0.42281 0.26785 1.00000
  O14 O 0.60323 0.10091 0.94731 1.00000
  O15 O 0.28556 0.78364 0.60212 1.00000
  O16 O 0.33971 0.84346 0.14971 1.00000
  O17 O 0.00316 0.53318 0.81521 1.00000
  O18 O 0.66278 0.19260 0.49816 1.00000
  O19 O 0.49816 0.66278 0.19260 1.00000
  O20 O 0.14971 0.33971 0.84346 1.00000
  O21 O 0.81521 0.00316 0.53318 1.00000
  O22 O 0.53318 0.81521 0.00316 1.00000
  O23 O 0.19260 0.49816 0.66278 1.00000
  O24 O 0.84346 0.14971 0.33971 1.00000
  O25 O 0.39223 0.30251 0.51664 1.00000
  O26 O 0.04400 0.00818 0.21021 1.00000
  O27 O 0.73211 0.61271 0.83241 1.00000
  O28 O 0.21021 0.04400 0.00818 1.00000
  O29 O 0.83241 0.73211 0.61271 1.00000
  O30 O 0.51664 0.39223 0.30251 1.00000
  O31 O 0.61271 0.83241 0.73211 1.00000
  O32 O 0.30251 0.51664 0.39223 1.00000
  O33 O 0.00818 0.21021 0.04400 1.00000
  O34 O 0.03338 0.83613 0.85688 1.00000
  O35 O 0.70014 0.50417 0.54334 1.00000
  O36 O 0.37866 0.16309 0.25732 1.00000
  O37 O 0.25732 0.37866 0.16309 1.00000
  O38 O 0.85688 0.03338 0.83613 1.00000
  O39 O 0.54334 0.70014 0.50417 1.00000
  O40 O 0.50417 0.54334 0.70014 1.00000
  O41 O 0.16309 0.25732 0.37866 1.00000
  O42 O 0.83613 0.85688 0.03338 1.00000
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