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Dy2Bi5O12

Alexandria ALEX

Alex-ID: agm003368601 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Bi5O12
Alex-ID
agm003368601
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.57
ų
Cell a
6.7946
Å
Cell b
7.1314
Å
Cell c
7.2825
Å
α angle
103.83
°
β angle
90.00
°
γ angle
118.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Bi5O12
Dy
2.00 · 10.5%
Bi
5.00 · 26.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1167
eV/atom
Formation energy
-2.0952
eV/atom
Corrected total energy
-127.9195
eV
Raw total energy
-119.4920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0438
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

Bi4O7 Dy3BiO7 Bi2O3

Computed at

2022-02-07 07:36:37.653974

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: agm003368601).

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 agm003368601
data_agm003368601
_cell_length_a     6.79463
_cell_length_b     7.13140
_cell_length_c     7.28246
_cell_angle_alpha  103.82990
_cell_angle_beta   90.00000
_cell_angle_gamma  118.44977
_cell_volume       298.57213
_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
  Dy1 Dy 0.75595 0.00000 0.00000 1.00000
  Dy2 Dy 0.24405 1.00000 1.00000 1.00000
  Bi1 Bi 0.29675 0.59350 0.63135 1.00000
  Bi2 Bi 0.30349 0.60699 0.13832 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.69651 0.39301 0.86168 1.00000
  Bi5 Bi 0.70325 0.40650 0.36865 1.00000
  O1 O 0.97808 0.95615 0.19359 1.00000
  O2 O 0.11896 0.63234 0.89041 1.00000
  O3 O 0.51338 0.63234 0.89041 1.00000
  O4 O 0.06466 0.71911 0.46533 1.00000
  O5 O 0.65445 0.71911 0.46533 1.00000
  O6 O 0.51350 0.02700 0.80461 1.00000
  O7 O 0.48650 0.97300 0.19539 1.00000
  O8 O 0.93534 0.28089 0.53467 1.00000
  O9 O 0.34555 0.28089 0.53467 1.00000
  O10 O 0.88104 0.36766 0.10959 1.00000
  O11 O 0.48662 0.36766 0.10959 1.00000
  O12 O 0.02192 0.04385 0.80641 1.00000
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