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PrDyYBiO7

Alexandria ALEX

Alex-ID: agm011325136 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PrDyYBiO7
Alex-ID
agm011325136
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
326.95
ų
Cell a
7.7216
Å
Cell b
7.7216
Å
Cell c
7.7216
Å
α angle
120.54
°
β angle
118.85
°
γ angle
90.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDyYBiO7
Pr
2.00 · 9.1%
Dy
2.00 · 9.1%
Y
2.00 · 9.1%
Bi
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-3.1189
eV/atom
Corrected total energy
-177.4948
eV
Raw total energy
-167.6627
eV

Electronic Structure

Indirect band gap
1.1428
eV
Direct band gap
1.1701
eV
DOS at Fermi level
-0.0061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Y3BiO7 Dy3BiO7 Pr3BiO7

Computed at

2024-05-05 04:11:47.389336

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: agm011325136).

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 agm011325136
data_agm011325136
_cell_length_a     7.72158
_cell_length_b     7.72158
_cell_length_c     7.72158
_cell_angle_alpha  120.53517
_cell_angle_beta   118.85077
_cell_angle_gamma  90.53875
_cell_volume       326.94743
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  O1 O 0.88900 0.13900 0.75000 1.00000
  O2 O 0.11100 0.86100 0.25000 1.00000
  O3 O 0.82768 0.57768 0.25000 1.00000
  O4 O 0.39277 0.14277 0.25000 1.00000
  O5 O 0.85422 0.16343 0.27484 1.00000
  O6 O 0.38859 0.57938 0.22516 1.00000
  O7 O 0.85422 0.57938 0.69079 1.00000
  O8 O 0.38859 0.16343 0.80921 1.00000
  O9 O 0.17232 0.42232 0.75000 1.00000
  O10 O 0.60723 0.85723 0.75000 1.00000
  O11 O 0.14578 0.83657 0.72516 1.00000
  O12 O 0.61141 0.42062 0.77484 1.00000
  O13 O 0.14578 0.42062 0.30921 1.00000
  O14 O 0.61141 0.83657 0.19079 1.00000
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