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DyYInBiO7

Alexandria ALEX

Alex-ID: agm011241809 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
DyYInBiO7
Alex-ID
agm011241809
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
306.13
ų
Cell a
7.5621
Å
Cell b
7.5621
Å
Cell c
7.5621
Å
α angle
120.95
°
β angle
118.84
°
γ angle
90.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyYInBiO7
Dy
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
0.0215
eV/atom
Formation energy
-2.6995
eV/atom
Corrected total energy
-164.2396
eV
Raw total energy
-154.4075
eV

Electronic Structure

Indirect band gap
0.7121
eV
Direct band gap
0.7121
eV
DOS at Fermi level
-0.0545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

DyBiO4 Y3BiO7 Dy3BiO7 In2O3

Computed at

2024-08-24 23:48:45.955741

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: agm011241809).

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 agm011241809
data_agm011241809
_cell_length_a     7.56207
_cell_length_b     7.56207
_cell_length_c     7.56207
_cell_angle_alpha  120.95144
_cell_angle_beta   118.83884
_cell_angle_gamma  90.19143
_cell_volume       306.13240
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  O1 O 0.62271 0.37271 0.25000 1.00000
  O2 O 0.37729 0.62729 0.75000 1.00000
  O3 O 0.66069 0.91069 0.75000 1.00000
  O4 O 0.10225 0.35225 0.75000 1.00000
  O5 O 0.65097 0.90965 0.30772 1.00000
  O6 O 0.10193 0.34325 0.19228 1.00000
  O7 O 0.65097 0.34325 0.74132 1.00000
  O8 O 0.10193 0.90965 0.75868 1.00000
  O9 O 0.33931 0.08931 0.25000 1.00000
  O10 O 0.89775 0.64775 0.25000 1.00000
  O11 O 0.34903 0.09035 0.69228 1.00000
  O12 O 0.89807 0.65675 0.80772 1.00000
  O13 O 0.34903 0.65675 0.25868 1.00000
  O14 O 0.89807 0.09035 0.24132 1.00000
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