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Ba4Tb2BiIrO12

Alexandria ALEX

Alex-ID: agm011243586 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ba4Tb2BiIrO12
Alex-ID
agm011243586
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
317.08
ų
Cell a
6.0585
Å
Cell b
6.0616
Å
Cell c
10.5357
Å
α angle
90.17
°
β angle
106.53
°
γ angle
119.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Tb2BiIrO12
Ba
4.00 · 20.0%
Tb
2.00 · 10.0%
Bi
1.00 · 5.0%
Ir
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-2.7868
eV/atom
Corrected total energy
-144.9319
eV
Raw total energy
-136.5044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0401
eV
DOS at Fermi level
4.4304
Total magnetisation
2.0276
μB

Additional Information

Prototype ID

ABC2D4E12_49_spg12

Decomposition

Ba2TbIrO6 Ba2TbBiO6

Computed at

2024-08-24 23:52:35.445533

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: agm011243586).

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 agm011243586
data_agm011243586
_cell_length_a     6.05854
_cell_length_b     6.06164
_cell_length_c     10.53571
_cell_angle_alpha  90.16942
_cell_angle_beta   106.53144
_cell_angle_gamma  119.77430
_cell_volume       317.08472
_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 0.24174 0.12096 0.86816 1.00000
  Ba2 Ba 0.25632 0.62893 0.38134 1.00000
  Ba3 Ba 0.74368 0.37107 0.61866 1.00000
  Ba4 Ba 0.75826 0.87904 0.13184 1.00000
  Tb1 Tb 0.49399 0.74645 0.74460 1.00000
  Tb2 Tb 0.50601 0.25355 0.25540 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.78743 0.89202 0.62749 1.00000
  O2 O 0.80866 0.39883 0.14859 1.00000
  O3 O 0.19134 0.60117 0.85141 1.00000
  O4 O 0.21257 0.10798 0.37251 1.00000
  O5 O 0.75056 0.11232 0.89469 1.00000
  O6 O 0.76641 0.64009 0.39604 1.00000
  O7 O 0.23359 0.35991 0.60396 1.00000
  O8 O 0.24944 0.88768 0.10531 1.00000
  O9 O 0.25619 0.90371 0.61254 1.00000
  O10 O 0.28887 0.41528 0.11800 1.00000
  O11 O 0.71113 0.58472 0.88200 1.00000
  O12 O 0.74381 0.09629 0.38746 1.00000
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