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CaTaTiBi2O9

Alexandria ALEX

Alex-ID: agm010940787 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
CaTaTiBi2O9
Alex-ID
agm010940787
Elements
5
Sites
56
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
773.32
ų
Cell a
5.4961
Å
Cell b
5.5275
Å
Cell c
25.4552
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTaTiBi2O9
Ca
4.00 · 7.1%
Ta
4.00 · 7.1%
Ti
4.00 · 7.1%
Bi
8.00 · 14.3%
O
36.00 · 64.3%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-2.6805
eV/atom
Corrected total energy
-446.6497
eV
Raw total energy
-421.3672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
19.5974
Total magnetisation
3.3249
μB

Additional Information

Prototype ID

ABCD2E9_22_spg7

Decomposition

CaTa2Bi2O9 Ca2Ti3O8 Bi4O7 TiBi2O5 TiO4

Computed at

2024-12-09 10:03:53.499769

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: agm010940787).

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 agm010940787
data_agm010940787
_cell_length_a     5.49614
_cell_length_b     5.52747
_cell_length_c     25.45517
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       773.32094
_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
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Ca4 Ca 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.00000 0.50785 0.91830 1.00000
  Ta2 Ta 0.00000 0.00785 0.58170 1.00000
  Ta3 Ta 0.00000 0.49215 0.08170 1.00000
  Ta4 Ta 0.00000 0.99215 0.41830 1.00000
  Ti1 Ti 0.50000 0.49085 0.41649 1.00000
  Ti2 Ti 0.50000 0.00915 0.91649 1.00000
  Ti3 Ti 0.50000 0.50915 0.58351 1.00000
  Ti4 Ti 0.50000 0.99085 0.08351 1.00000
  Bi1 Bi 0.50000 0.88656 0.30145 1.00000
  Bi2 Bi 0.00000 0.10411 0.79966 1.00000
  Bi3 Bi 0.00000 0.89589 0.20034 1.00000
  Bi4 Bi 0.00000 0.39589 0.29966 1.00000
  Bi5 Bi 0.50000 0.61344 0.80145 1.00000
  Bi6 Bi 0.50000 0.11344 0.69855 1.00000
  Bi7 Bi 0.50000 0.38656 0.19855 1.00000
  Bi8 Bi 0.00000 0.60411 0.70034 1.00000
  O1 O 0.74830 0.24938 0.42912 1.00000
  O2 O 0.24892 0.17938 0.24947 1.00000
  O3 O 0.00000 0.50000 0.00000 1.00000
  O4 O 0.75108 0.67938 0.25053 1.00000
  O5 O 0.25170 0.75062 0.57088 1.00000
  O6 O 0.25292 0.24517 0.07031 1.00000
  O7 O 0.74830 0.25062 0.92912 1.00000
  O8 O 0.24892 0.67938 0.25053 1.00000
  O9 O 0.74708 0.75483 0.92969 1.00000
  O10 O 0.00000 0.49476 0.84340 1.00000
  O11 O 0.00000 0.00524 0.34340 1.00000
  O12 O 0.25292 0.75483 0.92969 1.00000
  O13 O 0.50000 0.00000 0.00000 1.00000
  O14 O 0.74708 0.25483 0.57031 1.00000
  O15 O 0.74830 0.74938 0.07088 1.00000
  O16 O 0.75108 0.17938 0.24947 1.00000
  O17 O 0.50000 0.51327 0.34474 1.00000
  O18 O 0.25170 0.74938 0.07088 1.00000
  O19 O 0.25170 0.25062 0.92912 1.00000
  O20 O 0.50000 0.98673 0.84474 1.00000
  O21 O 0.24892 0.82062 0.75053 1.00000
  O22 O 0.75108 0.32062 0.74947 1.00000
  O23 O 0.74708 0.74517 0.42969 1.00000
  O24 O 0.00000 0.50524 0.15660 1.00000
  O25 O 0.00000 0.99476 0.65660 1.00000
  O26 O 0.50000 0.50000 0.50000 1.00000
  O27 O 0.50000 0.01327 0.15526 1.00000
  O28 O 0.25292 0.74517 0.42969 1.00000
  O29 O 0.50000 0.48673 0.65526 1.00000
  O30 O 0.74830 0.75062 0.57088 1.00000
  O31 O 0.00000 0.00000 0.50000 1.00000
  O32 O 0.25292 0.25483 0.57031 1.00000
  O33 O 0.74708 0.24517 0.07031 1.00000
  O34 O 0.25170 0.24938 0.42912 1.00000
  O35 O 0.24892 0.32062 0.74947 1.00000
  O36 O 0.75108 0.82062 0.75053 1.00000
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