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HEAS Data Platform · Materials Science Database

Ba4Ti13O30

Alexandria ALEX

Alex-ID: agm005290940 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Ba4Ti13O30
Alex-ID
agm005290940
Elements
3
Sites
94
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
1,225.03
ų
Cell a
9.9752
Å
Cell b
9.9752
Å
Cell c
14.2110
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Ti13O30
Ba
8.00 · 8.5%
Ti
26.00 · 27.7%
O
60.00 · 63.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.5285
eV/atom
Corrected total energy
-849.8226
eV
Raw total energy
-807.6853
eV

Electronic Structure

Indirect band gap
2.5360
eV
Direct band gap
2.5964
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A4B13C30_0_spg64

Decomposition

Ba4Ti13O30

Computed at

2023-05-03 11:04:02.425805

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: agm005290940).

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 agm005290940
data_agm005290940
_cell_length_a     9.97520
_cell_length_b     9.97520
_cell_length_c     14.21105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.96638
_cell_volume       1225.03069
_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 0.18520 0.47889 0.40940 1.00000
  Ba2 Ba 0.31480 0.02111 0.90940 1.00000
  Ba3 Ba 0.97889 0.68520 0.09060 1.00000
  Ba4 Ba 0.52111 0.81480 0.59060 1.00000
  Ba5 Ba 0.81480 0.52111 0.59060 1.00000
  Ba6 Ba 0.68520 0.97889 0.09060 1.00000
  Ba7 Ba 0.02111 0.31480 0.90940 1.00000
  Ba8 Ba 0.47889 0.18520 0.40940 1.00000
  Ti1 Ti 0.18415 0.81585 0.50000 1.00000
  Ti2 Ti 0.31585 0.68415 0.00000 1.00000
  Ti3 Ti 0.81585 0.18415 0.50000 1.00000
  Ti4 Ti 0.68415 0.31585 0.00000 1.00000
  Ti5 Ti 0.00000 0.00000 0.50000 1.00000
  Ti6 Ti 0.50000 0.50000 0.00000 1.00000
  Ti7 Ti 0.85276 0.50211 0.33563 1.00000
  Ti8 Ti 0.64724 0.99789 0.83563 1.00000
  Ti9 Ti 0.00211 0.35276 0.16437 1.00000
  Ti10 Ti 0.49789 0.14724 0.66437 1.00000
  Ti11 Ti 0.14724 0.49789 0.66437 1.00000
  Ti12 Ti 0.35276 0.00211 0.16437 1.00000
  Ti13 Ti 0.99789 0.64724 0.83563 1.00000
  Ti14 Ti 0.50211 0.85276 0.33563 1.00000
  Ti15 Ti 0.03741 0.85401 0.31906 1.00000
  Ti16 Ti 0.46259 0.64599 0.81906 1.00000
  Ti17 Ti 0.35401 0.53741 0.18094 1.00000
  Ti18 Ti 0.14599 0.96259 0.68094 1.00000
  Ti19 Ti 0.96259 0.14599 0.68094 1.00000
  Ti20 Ti 0.53741 0.35401 0.18094 1.00000
  Ti21 Ti 0.64599 0.46259 0.81906 1.00000
  Ti22 Ti 0.85401 0.03741 0.31906 1.00000
  Ti23 Ti 0.66406 0.66406 0.34750 1.00000
  Ti24 Ti 0.83594 0.83594 0.84750 1.00000
  Ti25 Ti 0.16406 0.16406 0.15250 1.00000
  Ti26 Ti 0.33594 0.33594 0.65250 1.00000
  O1 O 0.86105 0.34986 0.06826 1.00000
  O2 O 0.63895 0.15014 0.56826 1.00000
  O3 O 0.84986 0.36105 0.43174 1.00000
  O4 O 0.65014 0.13895 0.93174 1.00000
  O5 O 0.13895 0.65014 0.93174 1.00000
  O6 O 0.36105 0.84986 0.43174 1.00000
  O7 O 0.15014 0.63895 0.56826 1.00000
  O8 O 0.34986 0.86105 0.06826 1.00000
  O9 O 0.03081 0.68571 0.40479 1.00000
  O10 O 0.46919 0.81429 0.90479 1.00000
  O11 O 0.18571 0.53081 0.09521 1.00000
  O12 O 0.31429 0.96919 0.59521 1.00000
  O13 O 0.96919 0.31429 0.59521 1.00000
  O14 O 0.53081 0.18571 0.09521 1.00000
  O15 O 0.81429 0.46919 0.90479 1.00000
  O16 O 0.68571 0.03081 0.40479 1.00000
  O17 O 0.86054 0.86054 0.40407 1.00000
  O18 O 0.63946 0.63946 0.90407 1.00000
  O19 O 0.36054 0.36054 0.09593 1.00000
  O20 O 0.13946 0.13946 0.59593 1.00000
  O21 O 0.98863 0.16339 0.42461 1.00000
  O22 O 0.51137 0.33661 0.92461 1.00000
  O23 O 0.66339 0.48863 0.07539 1.00000
  O24 O 0.83661 0.01137 0.57539 1.00000
  O25 O 0.01137 0.83661 0.57539 1.00000
  O26 O 0.48863 0.66339 0.07539 1.00000
  O27 O 0.33661 0.51137 0.92461 1.00000
  O28 O 0.16339 0.98863 0.42461 1.00000
  O29 O 0.98822 0.48822 0.25000 1.00000
  O30 O 0.51178 0.01178 0.75000 1.00000
  O31 O 0.01178 0.51178 0.75000 1.00000
  O32 O 0.48822 0.98822 0.25000 1.00000
  O33 O 0.35735 0.67403 0.26626 1.00000
  O34 O 0.14265 0.82597 0.76626 1.00000
  O35 O 0.17403 0.85735 0.23374 1.00000
  O36 O 0.32597 0.64265 0.73374 1.00000
  O37 O 0.64265 0.32597 0.73374 1.00000
  O38 O 0.85735 0.17403 0.23374 1.00000
  O39 O 0.82597 0.14265 0.76626 1.00000
  O40 O 0.67403 0.35735 0.26626 1.00000
  O41 O 0.18063 0.35478 0.23268 1.00000
  O42 O 0.31937 0.14522 0.73268 1.00000
  O43 O 0.85478 0.68063 0.26732 1.00000
  O44 O 0.64522 0.81937 0.76732 1.00000
  O45 O 0.81937 0.64522 0.76732 1.00000
  O46 O 0.68063 0.85478 0.26732 1.00000
  O47 O 0.14522 0.31937 0.73268 1.00000
  O48 O 0.35478 0.18063 0.23268 1.00000
  O49 O 0.69360 0.52651 0.41698 1.00000
  O50 O 0.80640 0.97349 0.91698 1.00000
  O51 O 0.02651 0.19360 0.08302 1.00000
  O52 O 0.47349 0.30640 0.58302 1.00000
  O53 O 0.30640 0.47349 0.58302 1.00000
  O54 O 0.19360 0.02651 0.08302 1.00000
  O55 O 0.97349 0.80640 0.91698 1.00000
  O56 O 0.52651 0.69360 0.41698 1.00000
  O57 O 0.01932 0.01932 0.24941 1.00000
  O58 O 0.48068 0.48068 0.74941 1.00000
  O59 O 0.51932 0.51932 0.25059 1.00000
  O60 O 0.98068 0.98068 0.75059 1.00000
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