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TbDyThBiO7

Alexandria ALEX

Alex-ID: agm011363797 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TbDyThBiO7
Alex-ID
agm011363797
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
329.24
ų
Cell a
7.7475
Å
Cell b
7.7475
Å
Cell c
7.7475
Å
α angle
120.42
°
β angle
119.40
°
γ angle
90.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDyThBiO7
Tb
2.00 · 9.1%
Dy
2.00 · 9.1%
Th
2.00 · 9.1%
Bi
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-3.3115
eV/atom
Corrected total energy
-183.3475
eV
Raw total energy
-173.5155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.4559
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Dy3BiO7 Tb3BiO7 Bi2O3 Dy2O3 ThO2

Computed at

2024-05-31 23:30:13.815535

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: agm011363797).

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 agm011363797
data_agm011363797
_cell_length_a     7.74754
_cell_length_b     7.74754
_cell_length_c     7.74754
_cell_angle_alpha  120.42211
_cell_angle_beta   119.40066
_cell_angle_gamma  90.15582
_cell_volume       329.23997
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 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 0.37855 0.62855 0.75000 1.00000
  O2 O 0.62145 0.37145 0.25000 1.00000
  O3 O 0.34641 0.09641 0.25000 1.00000
  O4 O 0.88948 0.63948 0.25000 1.00000
  O5 O 0.89106 0.10455 0.24868 1.00000
  O6 O 0.35587 0.64238 0.25132 1.00000
  O7 O 0.89106 0.64238 0.78651 1.00000
  O8 O 0.35587 0.10455 0.71349 1.00000
  O9 O 0.65359 0.90359 0.75000 1.00000
  O10 O 0.11052 0.36052 0.75000 1.00000
  O11 O 0.10894 0.89545 0.75132 1.00000
  O12 O 0.64413 0.35762 0.74868 1.00000
  O13 O 0.10894 0.35762 0.21349 1.00000
  O14 O 0.64413 0.89545 0.28651 1.00000
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