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Ba9SrTi10O30

Alexandria ALEX

Alex-ID: agm021539079 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ba9SrTi10O30
Alex-ID
agm021539079
Elements
4
Sites
100
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,335.16
ų
Cell a
9.9423
Å
Cell b
11.4890
Å
Cell c
12.8175
Å
α angle
76.92
°
β angle
75.15
°
γ angle
73.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba9SrTi10O30
Ba
18.00 · 18.0%
Sr
2.00 · 2.0%
Ti
20.00 · 20.0%
O
60.00 · 60.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-3.4937
eV/atom
Corrected total energy
-842.7504
eV
Raw total energy
-800.6130
eV

Electronic Structure

Indirect band gap
2.1084
eV
Direct band gap
2.1084
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9C10D30_2_spg2

Decomposition

BaTiO3 SrTiO3

Computed at

2025-02-01 14:22:20

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: agm021539079).

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 agm021539079
data_agm021539079
_cell_length_a     9.94234
_cell_length_b     11.48899
_cell_length_c     12.81748
_cell_angle_alpha  76.91758
_cell_angle_beta   75.15434
_cell_angle_gamma  73.00754
_cell_volume       1335.15683
_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 0.55119 0.44940 0.64931 1.00000
  Ba2 Ba 0.15058 0.84892 0.44980 1.00000
  Ba3 Ba 0.84942 0.15108 0.55020 1.00000
  Ba4 Ba 0.75016 0.24957 0.24927 1.00000
  Ba5 Ba 0.55035 0.94978 0.64897 1.00000
  Ba6 Ba 0.34966 0.65004 0.04875 1.00000
  Ba7 Ba 0.44881 0.55060 0.35069 1.00000
  Ba8 Ba 0.14970 0.35021 0.44917 1.00000
  Ba9 Ba 0.94938 0.04974 0.84943 1.00000
  Ba10 Ba 0.05062 0.95026 0.15057 1.00000
  Ba11 Ba 0.85030 0.64979 0.55083 1.00000
  Ba12 Ba 0.65034 0.34996 0.95125 1.00000
  Ba13 Ba 0.35143 0.14952 0.04919 1.00000
  Ba14 Ba 0.44965 0.05022 0.35103 1.00000
  Ba15 Ba 0.24984 0.75043 0.75073 1.00000
  Ba16 Ba 0.04938 0.45032 0.15041 1.00000
  Ba17 Ba 0.95062 0.54968 0.84959 1.00000
  Ba18 Ba 0.64857 0.85048 0.95081 1.00000
  Sr1 Sr 0.75073 0.74909 0.24848 1.00000
  Sr2 Sr 0.24927 0.25091 0.75152 1.00000
  Ti1 Ti 0.80296 0.95825 0.40496 1.00000
  Ti2 Ti 0.48616 0.24964 0.51204 1.00000
  Ti3 Ti 0.19704 0.04175 0.59504 1.00000
  Ti4 Ti 0.08581 0.65042 0.30942 1.00000
  Ti5 Ti 0.79634 0.44293 0.39369 1.00000
  Ti6 Ti 0.68968 0.04647 0.11160 1.00000
  Ti7 Ti 0.39855 0.84068 0.19485 1.00000
  Ti8 Ti 0.51384 0.75036 0.48796 1.00000
  Ti9 Ti 0.20366 0.55707 0.60631 1.00000
  Ti10 Ti 0.28896 0.44808 0.90920 1.00000
  Ti11 Ti 0.11162 0.15053 0.28968 1.00000
  Ti12 Ti 0.99918 0.24089 0.99346 1.00000
  Ti13 Ti 0.88838 0.84947 0.71032 1.00000
  Ti14 Ti 0.59750 0.64115 0.79428 1.00000
  Ti15 Ti 0.71104 0.55192 0.09080 1.00000
  Ti16 Ti 0.40250 0.35885 0.20572 1.00000
  Ti17 Ti 0.31032 0.95353 0.88840 1.00000
  Ti18 Ti 0.00082 0.75911 0.00654 1.00000
  Ti19 Ti 0.91419 0.34958 0.69058 1.00000
  Ti20 Ti 0.60145 0.15932 0.80515 1.00000
  O1 O 0.35170 0.39521 0.54873 1.00000
  O2 O 0.95096 0.79617 0.34483 1.00000
  O3 O 0.34679 0.64594 0.55102 1.00000
  O4 O 0.55041 0.70052 0.65436 1.00000
  O5 O 0.85161 0.89816 0.54451 1.00000
  O6 O 0.55527 0.19422 0.14724 1.00000
  O7 O 0.05384 0.95292 0.64923 1.00000
  O8 O 0.94616 0.04708 0.35077 1.00000
  O9 O 0.34641 0.90466 0.55333 1.00000
  O10 O 0.14839 0.10184 0.45549 1.00000
  O11 O 0.44959 0.29948 0.34564 1.00000
  O12 O 0.15369 0.59473 0.94649 1.00000
  O13 O 0.65321 0.35406 0.44898 1.00000
  O14 O 0.54577 0.44725 0.15147 1.00000
  O15 O 0.94526 0.30514 0.35262 1.00000
  O16 O 0.04904 0.20383 0.65517 1.00000
  O17 O 0.35175 0.15352 0.55126 1.00000
  O18 O 0.74825 0.50425 0.25470 1.00000
  O19 O 0.54825 0.19973 0.64596 1.00000
  O20 O 0.04804 0.69965 0.14615 1.00000
  O21 O 0.85122 0.40070 0.55564 1.00000
  O22 O 0.85183 0.89541 0.04887 1.00000
  O23 O 0.75340 0.99602 0.74572 1.00000
  O24 O 0.25421 0.75296 0.24858 1.00000
  O25 O 0.14426 0.84757 0.95167 1.00000
  O26 O 0.64830 0.60479 0.45127 1.00000
  O27 O 0.54869 0.70402 0.15530 1.00000
  O28 O 0.04972 0.44505 0.65303 1.00000
  O29 O 0.95028 0.55495 0.34697 1.00000
  O30 O 0.35092 0.90119 0.05513 1.00000
  O31 O 0.14878 0.59930 0.44436 1.00000
  O32 O 0.64908 0.09881 0.94487 1.00000
  O33 O 0.45175 0.80027 0.35404 1.00000
  O34 O 0.85574 0.15243 0.04833 1.00000
  O35 O 0.74579 0.24704 0.75142 1.00000
  O36 O 0.14817 0.10459 0.95113 1.00000
  O37 O 0.24660 0.00398 0.25428 1.00000
  O38 O 0.64825 0.84648 0.44874 1.00000
  O39 O 0.55622 0.94917 0.15083 1.00000
  O40 O 0.05474 0.69486 0.64738 1.00000
  O41 O 0.95196 0.30035 0.85385 1.00000
  O42 O 0.75171 0.99570 0.24559 1.00000
  O43 O 0.25175 0.49575 0.74530 1.00000
  O44 O 0.05044 0.20050 0.15432 1.00000
  O45 O 0.45423 0.55275 0.84853 1.00000
  O46 O 0.84631 0.40527 0.05351 1.00000
  O47 O 0.74683 0.50424 0.75438 1.00000
  O48 O 0.24622 0.24737 0.25136 1.00000
  O49 O 0.15525 0.35029 0.94593 1.00000
  O50 O 0.65359 0.09534 0.44667 1.00000
  O51 O 0.35138 0.39784 0.04409 1.00000
  O52 O 0.64862 0.60216 0.95591 1.00000
  O53 O 0.44473 0.80578 0.85276 1.00000
  O54 O 0.84475 0.64971 0.05407 1.00000
  O55 O 0.75378 0.75263 0.74864 1.00000
  O56 O 0.25317 0.49576 0.24562 1.00000
  O57 O 0.94956 0.79950 0.84568 1.00000
  O58 O 0.24829 0.00430 0.75441 1.00000
  O59 O 0.44378 0.05083 0.84917 1.00000
  O60 O 0.45131 0.29598 0.84470 1.00000
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