Sr3Ta7Si(BiO4)9

Alexandria ALEX

Alex-ID: agm005269161 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sr3Ta7Si(BiO4)9

Alex-ID

agm005269161

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

781.63

Å³

Cell a

5.5192

Cell b

11.1023

Cell c

14.2034

α angle

67.01

β angle

101.63

γ angle

89.92

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr3Ta7Si(BiO4)9

3.00 · 5.4%

7.00 · 12.5%

1.00 · 1.8%

9.00 · 16.1%

36.00 · 64.3%

Energy & Stability

Energy above hull

0.0319

eV/atom

Formation energy

-2.7232

eV/atom

Corrected total energy

-459.3855

Raw total energy

-434.1031

Electronic Structure

Indirect band gap

2.4454

Direct band gap

2.5059

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C7D9E36_0_spg1

Decomposition

SrTa2Bi2O9 SrTa2O6 Si3(BiO3)4 Ta2Bi4O11

Computed at

2024-10-07 17:51:33

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: agm005269161).

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 agm005269161
data_agm005269161
_cell_length_a     5.51924
_cell_length_b     11.10225
_cell_length_c     14.20340
_cell_angle_alpha  67.00960
_cell_angle_beta   101.63290
_cell_angle_gamma  89.91988
_cell_volume       781.63460
_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
  Sr1 Sr 0.25380 0.24103 0.00512 1.00000
  Sr2 Sr 0.75704 0.49381 0.00422 1.00000
  Sr3 Sr 0.75923 0.98310 0.00663 1.00000
  Ta1 Ta 0.16180 0.06916 0.83074 1.00000
  Ta2 Ta 0.16591 0.56880 0.83477 1.00000
  Ta3 Ta 0.33973 0.41629 0.16605 1.00000
  Ta4 Ta 0.33817 0.89576 0.17293 1.00000
  Ta5 Ta 0.67044 0.31767 0.83428 1.00000
  Ta6 Ta 0.67138 0.82014 0.82851 1.00000
  Ta7 Ta 0.83703 0.15730 0.16578 1.00000
  Si1 Si 0.84336 0.65419 0.16216 1.00000
  Bi1 Bi 0.01430 0.48098 0.59495 1.00000
  Bi2 Bi 0.02277 0.98672 0.59076 1.00000
  Bi3 Bi 0.29208 0.74880 0.01740 1.00000
  Bi4 Bi 0.41161 0.08640 0.39359 1.00000
  Bi5 Bi 0.40798 0.58410 0.39158 1.00000
  Bi6 Bi 0.56301 0.23362 0.58734 1.00000
  Bi7 Bi 0.56977 0.72985 0.59316 1.00000
  Bi8 Bi 0.96098 0.35527 0.37939 1.00000
  Bi9 Bi 0.96903 0.83384 0.39574 1.00000
  O1 O 0.02876 0.13669 0.68663 1.00000
  O2 O 0.02525 0.63345 0.68997 1.00000
  O3 O 0.06186 0.29618 0.13969 1.00000
  O4 O 0.05359 0.78309 0.14084 1.00000
  O5 O 0.08910 0.04116 0.13681 1.00000
  O6 O 0.07524 0.55400 0.13701 1.00000
  O7 O 0.23435 0.14475 0.49629 1.00000
  O8 O 0.23454 0.64084 0.49968 1.00000
  O9 O 0.24642 0.39694 0.49332 1.00000
  O10 O 0.25834 0.89218 0.49894 1.00000
  O11 O 0.39140 0.42537 0.83586 1.00000
  O12 O 0.38755 0.91958 0.83915 1.00000
  O13 O 0.44435 0.17294 0.83759 1.00000
  O14 O 0.44857 0.67515 0.83558 1.00000
  O15 O 0.34696 0.82235 0.31769 1.00000
  O16 O 0.33826 0.33151 0.31249 1.00000
  O17 O 0.29755 0.47915 0.00443 1.00000
  O18 O 0.29688 0.96190 0.00444 1.00000
  O19 O 0.66123 0.38503 0.68993 1.00000
  O20 O 0.64940 0.89083 0.68581 1.00000
  O21 O 0.57126 0.26642 0.17288 1.00000
  O22 O 0.57631 0.75449 0.16861 1.00000
  O23 O 0.60516 0.01048 0.17023 1.00000
  O24 O 0.61949 0.52174 0.17035 1.00000
  O25 O 0.72896 0.14372 0.49363 1.00000
  O26 O 0.73050 0.64321 0.49482 1.00000
  O27 O 0.74774 0.39853 0.48977 1.00000
  O28 O 0.75614 0.89287 0.49465 1.00000
  O29 O 0.70980 0.22655 0.00488 1.00000
  O30 O 0.70373 0.72526 0.01737 1.00000
  O31 O 0.91697 0.43018 0.86954 1.00000
  O32 O 0.90931 0.93259 0.86626 1.00000
  O33 O 0.95738 0.17823 0.87056 1.00000
  O34 O 0.95147 0.68286 0.86848 1.00000
  O35 O 0.97659 0.06902 0.31305 1.00000
  O36 O 0.96015 0.58012 0.29763 1.00000

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