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PrSmDyBiO7

Alexandria ALEX

Alex-ID: agm011355488 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
PrSmDyBiO7
Alex-ID
agm011355488
Elements
5
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
332.71
ų
Cell a
7.7694
Å
Cell b
7.7694
Å
Cell c
7.7694
Å
α angle
120.47
°
β angle
119.07
°
γ angle
90.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSmDyBiO7
Pr
2.00 · 9.1%
Sm
2.00 · 9.1%
Dy
2.00 · 9.1%
Bi
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-3.1182
eV/atom
Corrected total energy
-173.9988
eV
Raw total energy
-164.1667
eV

Electronic Structure

Indirect band gap
0.9677
eV
Direct band gap
0.9749
eV
DOS at Fermi level
-0.0393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE7_8_spg74

Decomposition

Dy3BiO7 Sm3BiO7 Pr3BiO7

Computed at

2024-08-24 23:59:11.058828

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: agm011355488).

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 agm011355488
data_agm011355488
_cell_length_a     7.76942
_cell_length_b     7.76942
_cell_length_c     7.76942
_cell_angle_alpha  120.47410
_cell_angle_beta   119.06520
_cell_angle_gamma  90.40375
_cell_volume       332.71070
_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 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 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 0.11668 0.36668 0.75000 1.00000
  O2 O 0.88332 0.63332 0.25000 1.00000
  O3 O 0.17117 0.92117 0.25000 1.00000
  O4 O 0.60533 0.35533 0.25000 1.00000
  O5 O 0.14865 0.92036 0.81470 1.00000
  O6 O 0.60566 0.33395 0.68530 1.00000
  O7 O 0.14865 0.33395 0.22829 1.00000
  O8 O 0.60566 0.92036 0.27171 1.00000
  O9 O 0.82883 0.07883 0.75000 1.00000
  O10 O 0.39467 0.64467 0.75000 1.00000
  O11 O 0.85135 0.07964 0.18530 1.00000
  O12 O 0.39434 0.66605 0.31470 1.00000
  O13 O 0.85135 0.66605 0.77171 1.00000
  O14 O 0.39434 0.07964 0.72829 1.00000
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