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TbYInBiO7

Alexandria ALEX

Alex-ID: agm011312697 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TbYInBiO7
Alex-ID
agm011312697
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
307.42
ų
Cell a
7.5722
Å
Cell b
7.5722
Å
Cell c
7.5722
Å
α angle
120.86
°
β angle
118.91
°
γ angle
90.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYInBiO7
Tb
2.00 · 9.1%
Y
2.00 · 9.1%
In
2.00 · 9.1%
Bi
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-2.6991
eV/atom
Corrected total energy
-164.2860
eV
Raw total energy
-154.4540
eV

Electronic Structure

Indirect band gap
0.7223
eV
Direct band gap
0.7223
eV
DOS at Fermi level
-0.0538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

TbBiO4 Y3BiO7 Tb3BiO7 In2O3

Computed at

2024-07-31 11:33:17.983481

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: agm011312697).

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 agm011312697
data_agm011312697
_cell_length_a     7.57217
_cell_length_b     7.57217
_cell_length_c     7.57217
_cell_angle_alpha  120.86459
_cell_angle_beta   118.90701
_cell_angle_gamma  90.20625
_cell_volume       307.42174
_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 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  O1 O 0.12322 0.87322 0.25000 1.00000
  O2 O 0.87678 0.12678 0.75000 1.00000
  O3 O 0.16055 0.41055 0.75000 1.00000
  O4 O 0.60147 0.85147 0.75000 1.00000
  O5 O 0.15123 0.41064 0.30864 1.00000
  O6 O 0.60200 0.84259 0.19136 1.00000
  O7 O 0.15123 0.84259 0.74059 1.00000
  O8 O 0.60200 0.41064 0.75941 1.00000
  O9 O 0.83945 0.58945 0.25000 1.00000
  O10 O 0.39853 0.14853 0.25000 1.00000
  O11 O 0.84877 0.58936 0.69136 1.00000
  O12 O 0.39800 0.15741 0.80864 1.00000
  O13 O 0.84877 0.15741 0.25941 1.00000
  O14 O 0.39800 0.58936 0.24059 1.00000
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