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ThTaTiBi2O9

Alexandria ALEX

Alex-ID: agm010948563 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
ThTaTiBi2O9
Alex-ID
agm010948563
Elements
5
Sites
28
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
396.24
ų
Cell a
5.5220
Å
Cell b
5.5627
Å
Cell c
13.1711
Å
α angle
90.00
°
β angle
101.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTaTiBi2O9
Th
2.00 · 7.1%
Ta
2.00 · 7.1%
Ti
2.00 · 7.1%
Bi
4.00 · 14.3%
O
18.00 · 64.3%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
-2.9384
eV/atom
Corrected total energy
-241.3870
eV
Raw total energy
-228.7458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0968
eV
DOS at Fermi level
4.3592
Total magnetisation
1.6670
μB

Additional Information

Prototype ID

ABCD2E9_11_spg4

Decomposition

TaBiO4 ThTi2O6 Ta2Bi4O11 ThO2 Bi

Computed at

2025-01-21 17:27:06

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: agm010948563).

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 agm010948563
data_agm010948563
_cell_length_a     5.52199
_cell_length_b     5.56268
_cell_length_c     13.17107
_cell_angle_alpha  90.00000
_cell_angle_beta   101.65263
_cell_angle_gamma  90.00000
_cell_volume       396.23810
_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
  Th1 Th 0.24827 0.99322 0.49842 1.00000
  Th2 Th 0.75173 0.49322 0.50158 1.00000
  Ta1 Ta 0.83064 0.03137 0.67119 1.00000
  Ta2 Ta 0.16936 0.53137 0.32881 1.00000
  Ti1 Ti 0.66901 0.03120 0.32828 1.00000
  Ti2 Ti 0.33099 0.53120 0.67172 1.00000
  Bi1 Bi 0.01941 0.94291 0.09744 1.00000
  Bi2 Bi 0.42685 0.92794 0.90054 1.00000
  Bi3 Bi 0.98059 0.44291 0.90256 1.00000
  Bi4 Bi 0.57315 0.42794 0.09946 1.00000
  O1 O 0.25818 0.20731 0.00223 1.00000
  O2 O 0.75760 0.20792 0.99794 1.00000
  O3 O 0.74182 0.70731 0.99777 1.00000
  O4 O 0.24240 0.70792 0.00206 1.00000
  O5 O 0.66606 0.05618 0.49931 1.00000
  O6 O 0.33394 0.55618 0.50069 1.00000
  O7 O 0.45541 0.32486 0.33699 1.00000
  O8 O 0.63110 0.32551 0.66387 1.00000
  O9 O 0.54459 0.82486 0.66301 1.00000
  O10 O 0.36890 0.82551 0.33613 1.00000
  O11 O 0.97491 0.26411 0.38642 1.00000
  O12 O 0.08243 0.25190 0.61444 1.00000
  O13 O 0.02509 0.76411 0.61358 1.00000
  O14 O 0.91757 0.75190 0.38556 1.00000
  O15 O 0.68134 0.04276 0.19208 1.00000
  O16 O 0.98259 0.02547 0.81083 1.00000
  O17 O 0.31866 0.54276 0.80792 1.00000
  O18 O 0.01741 0.52547 0.18917 1.00000
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