Navigation

HEAS Data Platform · Materials Science Database

BaCaTbBiO6

Alexandria ALEX

Alex-ID: agm005234980 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaCaTbBiO6
Alex-ID
agm005234980
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
312.49
ų
Cell a
6.0035
Å
Cell b
6.0461
Å
Cell c
8.6092
Å
α angle
89.92
°
β angle
89.93
°
γ angle
90.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaTbBiO6
Ba
2.00 · 10.0%
Ca
2.00 · 10.0%
Tb
2.00 · 10.0%
Bi
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-2.8076
eV/atom
Corrected total energy
-140.5262
eV
Raw total energy
-132.0987
eV

Electronic Structure

Indirect band gap
1.7161
eV
Direct band gap
1.8241
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Ca4Bi2O9 Ba2TbBiO6 Tb2O3

Computed at

2023-05-08 10:19:21.330318

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: agm005234980).

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 agm005234980
data_agm005234980
_cell_length_a     6.00353
_cell_length_b     6.04610
_cell_length_c     8.60915
_cell_angle_alpha  89.92012
_cell_angle_beta   89.93045
_cell_angle_gamma  90.16067
_cell_volume       312.49280
_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 0.00887 0.02728 0.74988 1.00000
  Ba2 Ba 0.99113 0.97272 0.25012 1.00000
  Ca1 Ca 0.50501 0.52880 0.74816 1.00000
  Ca2 Ca 0.49499 0.47120 0.25184 1.00000
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  O1 O 0.80538 0.20838 0.02004 1.00000
  O2 O 0.68542 0.70326 0.44154 1.00000
  O3 O 0.19462 0.79162 0.97996 1.00000
  O4 O 0.31458 0.29674 0.55846 1.00000
  O5 O 0.70514 0.68793 0.06107 1.00000
  O6 O 0.79215 0.19637 0.48333 1.00000
  O7 O 0.29486 0.31207 0.93893 1.00000
  O8 O 0.20785 0.80363 0.51667 1.00000
  O9 O 0.55351 0.92738 0.74269 1.00000
  O10 O 0.90211 0.51280 0.75772 1.00000
  O11 O 0.44649 0.07262 0.25731 1.00000
  O12 O 0.09789 0.48720 0.24228 1.00000
Get direct link