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TbPrInBiO7

Alexandria ALEX

Alex-ID: agm011397404 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TbPrInBiO7
Alex-ID
agm011397404
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
318.39
ų
Cell a
7.6558
Å
Cell b
7.6558
Å
Cell c
7.6558
Å
α angle
120.68
°
β angle
118.82
°
γ angle
90.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPrInBiO7
Tb
2.00 · 9.1%
Pr
2.00 · 9.1%
In
2.00 · 9.1%
Bi
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-2.6868
eV/atom
Corrected total energy
-160.6578
eV
Raw total energy
-150.8257
eV

Electronic Structure

Indirect band gap
0.8263
eV
Direct band gap
0.8263
eV
DOS at Fermi level
-0.0288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Tb3BiO7 TbBiO4 Pr2InBiO7 In2O3

Computed at

2024-07-31 09:47:16.530121

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: agm011397404).

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 agm011397404
data_agm011397404
_cell_length_a     7.65585
_cell_length_b     7.65585
_cell_length_c     7.65585
_cell_angle_alpha  120.67818
_cell_angle_beta   118.81711
_cell_angle_gamma  90.44515
_cell_volume       318.39190
_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
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  O1 O 0.61537 0.36537 0.25000 1.00000
  O2 O 0.38463 0.63463 0.75000 1.00000
  O3 O 0.66464 0.91464 0.75000 1.00000
  O4 O 0.09697 0.34697 0.75000 1.00000
  O5 O 0.10409 0.33909 0.18597 1.00000
  O6 O 0.65312 0.91812 0.31403 1.00000
  O7 O 0.10409 0.91812 0.76500 1.00000
  O8 O 0.65312 0.33909 0.73500 1.00000
  O9 O 0.33536 0.08536 0.25000 1.00000
  O10 O 0.90303 0.65303 0.25000 1.00000
  O11 O 0.89591 0.66091 0.81403 1.00000
  O12 O 0.34688 0.08188 0.68597 1.00000
  O13 O 0.89591 0.08188 0.23500 1.00000
  O14 O 0.34688 0.66091 0.26500 1.00000
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